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RSC Acquires ChemSpider

The Royal Society of Chemistry announced on May 11th that it has acquired ChemSpider, heralding a breakthrough investment for the organisation and for the Chemistry Community. This acquisition reflects RSC's commitment to providing access to rich resources of chemistry data and information. This complements RSC's existing leading role in online chemistry, including awardwinning semantic mark-up technology and the release of the InChI resolver, recently launched in partnership with ChemSpider. Read more...

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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)

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)

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

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

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

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

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

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

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

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

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

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)

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

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

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

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

C₁₆H₁₆N₄

264.325

264.137497

ACD/LogP:	3.51
XLogP:	2.50

InChI=1/C9H6N2O3S/c12-7-6(4-5-2-1-3-15-5)8(13)11-9(14)10-7/h1-4H,(H2,10,11,12,13,14)

C₉H₆N₂O₃S

222.2205

222.009912

ACD/LogP:	0.95
XLogP:	-0.30

0.94

0.34

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

C₂₁H₂₀O₂S

336.4473

336.1184

ACD/LogP:	4.43
XLogP:	5.10

InChI=1/C7H8N2O/c1-10-9-6-7-3-2-4-8-5-7/h2-6H,1H3

C₇H₈N₂O

136.1512

136.063663

ACD/LogP:	1.04
XLogP:	1.30

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