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ID

Structure

Empirical Formula

Molecular Weight

Monoisotopic Mass, Da

LogP

ACD/LogD (pH 5.5)

ACD/LogD (pH 7.4)

InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

C₅H₆O₅

146.0981

146.021523

ACD/LogP:	-1.43
XLogP:	-1.10
ALOGPS:	-0.60

-5.33

-6.17

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

C₄H₉NO₂

103.1198

103.063329

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

-3.15

-3.14

InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)

C₂H₅O₅P

140.0319

139.987459

ACD/LogP:	-1.95
XLogP:	-1.50
ALOGPS:	-0.92

-5.47

-6.3

InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

C₇H₁₆NO₂

146.2069

146.117555

ACD/LogP:

-3.90

-3.9

-3.9

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/H3N/h1H3

H₃N

17.0305

17.026549

ALOGPS:

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/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/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

C₆H₆O₂

110.1106

110.036779

ACD/LogP:	0.88
ALOGPS:	0.12

0.88

0.88

InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

C₂H₈NO₃P

125.0636

125.024179

ACD/LogP:	-2.59
XLogP:	-2.10
ALOGPS:	-1.55

-5.11

-5.6

InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

C₇H₁₂O₄

160.1678

160.073559

ACD/LogP:	0.27
XLogP:	0.60
ALOGPS:	0.51

-1.38

-4.36

InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

C₅H₈O₃S

148.1802

148.019414

ACD/LogP:	-0.38
XLogP:	0.40
ALOGPS:	-0.07

-3.36

-4.1

InChI=1/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)

C₂H₅O₄P

124.0325

123.992545

ACD/LogP:	-2.25
XLogP:	-1.70
ALOGPS:	-1.10

-5.57

-6.1

InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

C₆H₁₃NO₂

131.1729

131.094629

ACD/LogP:	-0.11
XLogP:	0.00
ALOGPS:	0.21

-2.65

-2.61

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