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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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