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1

ID

Structure

Empirical Formula

Molecular Weight

Monoisotopic Mass, Da

LogP

ACD/LogD (pH 5.5)

ACD/LogD (pH 7.4)

InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

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C₈H₆Cl₂O₃

221.0374

219.969399

ACD/LogP:	2.59
XLogP:	2.60
ALOGPS:	2.82

0.09

-1.08

InChI=1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)

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C₇H₇NO₃

153.1354

153.042593

ACD/LogP:	0.46
ALOGPS:	0.75

-2.19

-2.67

InChI=1/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2

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C₉H₁₁N

133.1903

133.089149

ACD/LogP:	1.41
XLogP:	1.40
ALOGPS:	1.31

-1.66

-0.8

InChI=1/C13H9F3N2O2/c14-13(15,16)9-2-1-3-11(8-9)17-10-4-6-12(7-5-10)18(19)20/h1-8,17H

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C₁₃H₉F₃N₂O₂

282.218

282.061612

ACD/LogP:	4.95
XLogP:	4.10

4.95

4.95

InChI=1/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

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C₁₁H₈O₃

188.1794

188.047344

ACD/LogP:	2.45
XLogP:	1.20

2.42

1.67

InChI=1/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3

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C₁₆H₁₄O₄

270.28

270.089209

ACD/LogP:	3.81
XLogP:	2.90

3.81

3.81

InChI=1/C18H36N2S4/c1-5-9-13-19(14-10-6-2)17(21)23-24-18(22)20(15-11-7-3)16-12-8-4/h5-16H2,1-4H3

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C₁₈H₃₆N₂S₄

408.7518

408.176129

ACD/LogP:	8.13
XLogP:	5.60
ALOGPS:	6.69

8.13

8.13

InChI=1/C9H22O6P2/c1-5-12-16(10,13-6-2)9-17(11,14-7-3)15-8-4/h5-9H2,1-4H3

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C₉H₂₂O₆P₂

288.2149

288.08916

ACD/LogP:	0.50
XLogP:	0.60
ALOGPS:	1.16

0.49

0.49

InChI=1/C12H21N/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3

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C₁₂H₂₁N

179.3018

179.1674

ACD/LogP:	2.95
XLogP:	2.90
ALOGPS:	3.39

-0.14

0.47

InChI=1/C30H48N2O2.2ClH/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6;;/h13-20,29-30H,7-12,21-24H2,1-6H3;2*1H

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C₃₀H₅₀Cl₂N₂O₂

541.6362

540.324934

ACD/LogP:

8.13

4.03

4.21

InChI=1/C13H11NO/c15-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,15H,9H2

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C₁₃H₁₁NO

197.2325

197.084064

ACD/LogP:	3.19
XLogP:	3.30

3.19

3.19

InChI=1/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)

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C₈H₁₀N₂O₂

166.1772

166.074228

ACD/LogP:	0.25
XLogP:	0.30

0.25

0.25

InChI=1/C10H11NO5/c1-6(12)7-4-9(15-2)10(16-3)5-8(7)11(13)14/h4-5H,1-3H3

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C₁₀H₁₁NO₅

225.198

225.063722

ACD/LogP:	1.91
XLogP:	1.30

1.91

1.91

InChI=1/C14H8N2/c1-3-9-4-2-6-11-12(9)10(5-1)13-14(11)16-8-7-15-13/h1-8H

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C₁₄H₈N₂

204.2267

204.068748

ACD/LogP:	3.02
XLogP:	3.30

3.02

3.02

InChI=1/C14H12ClNO3/c15-11-12(16-5-7-19-8-6-16)14(18)10-4-2-1-3-9(10)13(11)17/h1-4H,5-8H2

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C₁₄H₁₂ClNO₃

277.703

277.050571

ACD/LogP:	2.66
XLogP:	2.10

InChI=1/C16H16N4/c1-2-6-14-11-19(10-9-13(14)5-1)12-20-16-8-4-3-7-15(16)17-18-20/h1-8H,9-12H2

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C₁₆H₁₆N₄

264.325

264.137497

ACD/LogP:	3.51
XLogP:	2.50

InChI=1/C21H20O2S/c22-24(23,20-14-8-3-9-15-20)21(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-15,21H,16-17H2

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C₂₁H₂₀O₂S

336.4473

336.1184

ACD/LogP:	4.43
XLogP:	5.10

InChI=1/C18H20N2O4/c1-11(2)23-17(21)13-7-5-9-19-15(13)16-14(8-6-10-20-16)18(22)24-12(3)4/h5-12H,1-4H3

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C₁₈H₂₀N₂O₄

328.3624

328.142307

ACD/LogP:	2.25
XLogP:	3.30

InChI=1/C20H24N2O4/c1-13(2)11-25-19(23)15-7-5-9-21-17(15)18-16(8-6-10-22-18)20(24)26-12-14(3)4/h5-10,13-14H,11-12H2,1-4H3

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C₂₀H₂₄N₂O₄

356.4156

356.173607

ACD/LogP:	3.32
XLogP:	3.70

1