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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/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)

C₃H₄O₅

120.0609

120.005873

ACD/LogP:	-0.26
XLogP:	-1.30
ALOGPS:	-1.01

-4.77

-5

InChI=1/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)

C₃H₇O₇P

186.0572

185.992939

ACD/LogP:	-2.49
XLogP:	-3.00
ALOGPS:	-2.24

-7.27

-7.94

InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

C₄H₆O₃

102.0886

102.031694

ACD/LogP:	-0.52
XLogP:	0.00
ALOGPS:	-0.47

-2.47

-4.02

InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)

C₃H₈NO₆P

185.0725

185.008923

ACD/LogP:	-1.86
XLogP:	-5.20
ALOGPS:	-2.32

-5.56

-6.3

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/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)

C₅H₉NO₃

131.1299

131.058243

ACD/LogP:	-0.93
XLogP:	-1.50
ALOGPS:	-2.85

-3.31

-3.55

InChI=1/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)

C₁₄H₁₄N₆O₃

314.2994

314.112738

ACD/LogP:	-1.78
XLogP:	-0.20

-4.2

-4.28

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/C3H6O/c1-3(2)4/h1-2H3

C₃H₆O

58.0791

58.041865

ACD/LogP:	-0.16
XLogP:	0.20
ALOGPS:	-0.29

-0.16

-0.16

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/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)

C₅H₉NO₄

147.1293

147.053158

ACD/LogP:	-0.10
XLogP:	-3.20
ALOGPS:	-2.85

-2.59

-2.65

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/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

C₅H₁₄N₄

130.1915

130.121846

ACD/LogP:	-1.04
XLogP:	-0.90
ALOGPS:	-1.01

-5.14

-5.13

InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)

C₆H₁₁NO₃

145.1564

145.073893

ACD/LogP:	-0.46
XLogP:	-2.60
ALOGPS:	-0.23

-2.95

-2.96

InChI=1/H3N/h1H3

H₃N

17.0305

17.026549

ALOGPS:

InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

C₇H₇NO₂

137.136

137.047678

ACD/LogP:	1.21
XLogP:	1.50
ALOGPS:	0.78

0.14

-1.52

InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)

C₆H₁₄N₄O₂

174.201

174.111676

ACD/LogP:	-1.29
XLogP:	-3.60
ALOGPS:	-3.49

-4.79

-4.78

InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)

C₂₃H₃₀ClN₃O

399.9568

399.20774

ACD/LogP:	4.79
XLogP:	5.50
ALOGPS:	6.13

0.77

1.82

1