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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)

3

InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3

C₃H₉NO

75.1097

75.068414

ACD/LogP:	-0.96
XLogP:	-0.80
ALOGPS:	-1.03

-4.03

-3.27

InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

C₇H₆O₄

154.1201

154.026609

ACD/LogP:	1.16
ALOGPS:	1.32

-0.16

-1.73

InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

C₆H₄N₂

104.1094

104.037448

ACD/LogP:	0.50
XLogP:	0.50
ALOGPS:	0.36

0.5

0.5

InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

C₂H₄O₂

60.052

60.021129

ACD/LogP:	-0.29
XLogP:	-0.10
ALOGPS:	-0.12

-1.07

-2.86

InChI=1/C2H4O/c1-2-3/h2H,1H3

C₂H₄O

44.0526

44.026215

ACD/LogP:	-0.16
XLogP:	0.30
ALOGPS:	-0.01

-0.16

-0.16

InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

C₂H₅NO

59.0672

59.037114

ACD/LogP:	-1.23
XLogP:	-0.80
ALOGPS:	-1.10

-1.23

-1.23

InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

C₅H₅N₅

135.1267

135.054495

ACD/LogP:	-0.03
XLogP:	-0.30

-0.06

-0.03

InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

C₆H₁₀O₄

146.1412

146.057909

ACD/LogP:	0.08
XLogP:	0.00
ALOGPS:	0.13

-1.56

-4.54

InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

C₄H₆N₄O₃

158.1154

158.04399

ACD/LogP:	-2.89
XLogP:	-2.00
ALOGPS:	-1.95

-2.89

-2.96

InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

C₃H₇NO₂

89.0932

89.047678

ACD/LogP:	-0.86
XLogP:	-1.00
ALOGPS:	-3.26

-3.36

-3.36

InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

C₇H₆O

106.1219

106.041865

ACD/LogP:	1.64
XLogP:	1.70
ALOGPS:	2.02

1.64

1.64

InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H

C₆H₆

78.1118

78.04695

ACD/LogP:	2.22
XLogP:	2.00
ALOGPS:	2.03

2.22

2.22

InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

C₇H₆O₂

122.1213

122.036779

ACD/LogP:	1.90
XLogP:	1.60
ALOGPS:	1.88

0.58

-0.98

InChI=1/BrH/h1H

HBr

80.9119

79.926155

ACD/LogP:	0.00
XLogP:	0.80

0

0

InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

C₄H₈O

72.1057

72.057515

ACD/LogP:	0.91
XLogP:	1.20
ALOGPS:	1.10

0.91

0.91

InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

C₄H₁₀O

74.1216

74.073165

ACD/LogP:	0.88
XLogP:	0.90
ALOGPS:	0.84

0.88

0.88

1