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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/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2

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C₄H₉NO

87.1204

87.068414

ACD/LogP:	-0.51
XLogP:	-0.30
ALOGPS:	-0.73

-3.59

-2.85

InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

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C₄H₉NO₂

103.1198

103.063329

ACD/LogP:	-0.64
XLogP:	-0.70
ALOGPS:	-2.99

-3.15

-3.14

InChI=1/C3H7NO/c1-3(5)2-4/h2,4H2,1H3

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C₃H₇NO

73.0938

73.052764

ACD/LogP:	-0.90
XLogP:	-0.90
ALOGPS:	-1.29

-2.79

-1.2

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

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C₇H₆O

106.1219

106.041865

ACD/LogP:	1.64
XLogP:	1.70
ALOGPS:	2.02

1.64

1.64

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

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C₄H₈O

72.1057

72.057515

ACD/LogP:	0.91
XLogP:	1.20
ALOGPS:	1.10

0.91

0.91

InChI=1/CH2O/c1-2/h1H2

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CH₂O

30.026

30.010565

ACD/LogP:	0.35
XLogP:	0.00
ALOGPS:	-0.68

0.35

0.35

InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

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C₂H₅NO₂

75.0666

75.032028

ACD/LogP:	-1.03
XLogP:	-3.40
ALOGPS:	-3.34

-3.53

-3.53

InChI=1/C2H4O2/c3-1-2-4/h1,4H,2H2

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C₂H₄O₂

60.052

60.021129

ACD/LogP:	-0.95
XLogP:	-0.70
ALOGPS:	-0.99

-0.95

-0.95

InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3

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C₉H₁₃NO₃

183.2044

183.089543

ACD/LogP:	-0.63
ALOGPS:	-0.82

-3.64

-2.46

InChI=1/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)

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C₃H₄O₃

88.0621

88.016044

ACD/LogP:	-0.52
XLogP:	0.10
ALOGPS:	-0.69

-2.33

-3.95

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C₈H₈O

120.1485

120.057515

ACD/LogP:	1.78
ALOGPS:	1.75

1.78

1.78

InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

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C₄H₆O₄

118.088

118.026609

ACD/LogP:	-0.59
XLogP:	-0.70
ALOGPS:	-0.53

-2.15

-5.13

InChI=1/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)

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C₄H₆O₃

102.0886

102.031694

ACD/LogP:	-0.35
XLogP:	-0.30
ALOGPS:	-0.47

-1.22

-3.02

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

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C₇H₆O₄

154.1201

154.026609

ACD/LogP:	1.56
ALOGPS:	1.23

-1.46

-1.59

InChI=1/CH5N/c1-2/h2H2,1H3

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CH₅N

31.0571

31.042199

ACD/LogP:	-0.66
XLogP:	-0.60
ALOGPS:	-1.34

-3.76

-3.54

InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

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C₈H₈O

120.1485

120.057515

ACD/LogP:	1.67
XLogP:	1.90
ALOGPS:	1.65

1.66

1.66

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C₉H₁₀O₃

166.1739

166.062994

ACD/LogP:	1.61
ALOGPS:	1.64

1.61

1.61

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C₈H₆O₃

150.1314

150.031694

ACD/LogP:	1.05
ALOGPS:	0.79

1.05

1.05

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

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C₇H₆O₃

138.1207

138.031694

ACD/LogP:	1.14
ALOGPS:	0.89

1.13

0.92

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