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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