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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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1

ID

Structure

Empirical Formula

Molecular Weight

Monoisotopic Mass, Da

LogP

ACD/LogD (pH 5.5)

ACD/LogD (pH 7.4)

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/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

C₅H₁₁NO₂

117.1463

117.078979

ACD/LogP:

-3.25

-2.65

-2.65

InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

C₄H₈O₂

88.1051

88.052429

ACD/LogP:	0.78
XLogP:	0.70
ALOGPS:	0.78

-0.04

-1.83

InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

C₇H₆O₃

138.1207

138.031694

ACD/LogP:	2.06
XLogP:	2.40
ALOGPS:	1.96

-0.93

-1.09

InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3

C₄H₆O₂

86.0892

86.036779

ACD/LogP:	-1.33
XLogP:	-0.20
ALOGPS:	0.07

-1.33

-1.33

InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

C₆H₆O₂

110.1106

110.036779

ACD/LogP:	0.64
ALOGPS:	-0.05

0.64

0.64

InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

C₂H₂O₄

90.0349

89.995309

ACD/LogP:	-1.19
XLogP:	-0.70
ALOGPS:	-0.51

-5.7

-5.94

InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H

C₅H₅N

79.0999

79.042199

ACD/LogP:	0.73
XLogP:	0.80
ALOGPS:	0.97

0.54

0.72

InChI=1/C2H6S/c1-3-2/h1-2H3

C₂H₆S

62.134

62.01902

ACD/LogP:	0.89
XLogP:	1.30
ALOGPS:	0.59

0.89

0.89

InChI=1/O2S/c1-3-2

O₂S

64.0638

63.961899

InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

C₅H₄N₄O₃

168.1103

168.02834

ACD/LogP:	-1.08
XLogP:	-1.60

-1.33

-2.67

InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)

CH₄N₂O

60.0553

60.032363

ACD/LogP:	-2.11
XLogP:	-1.70
ALOGPS:	-1.78

-2.11

-2.11

InChI=1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3

C₁₀H₁₅N

149.2328

149.120449

ACD/LogP:	1.94
XLogP:	2.20
ALOGPS:	3.37

-1.15

-0.79

InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

C₆H₄N₂O₅

184.1064

184.012021

ACD/LogP:	1.74
XLogP:	2.00

0.27

-1.21

InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2

C₂H₆OS

78.1334

78.013935

ACD/LogP:	-0.23
XLogP:	0.20
ALOGPS:	0.11

-0.23

-0.23

InChI=1/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)

C₁₅H₁₂N₂O₂

252.268

252.089878

ACD/LogP:	2.52
XLogP:	2.20
ALOGPS:	2.26

2.52

2.49

InChI=1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

C₁₂H₁₅N₃O₂S

265.3314

265.088497

ACD/LogP:	3.07
XLogP:	2.70

2.8

3.06

InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)

C₅H₄N₄O

136.1115

136.038511

ACD/LogP:	-0.95
XLogP:	-1.00

-1.52

-0.97

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