12508533
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8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
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32
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6
13
5
9
10
16
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8
14
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13
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25
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12
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31
1
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1
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1
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1
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1
1
1
7
8
14
15
19
3
1
1
5
255
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8.9282
8.0622
5.4641
2.866
3.732
4.5981
7.1962
6.3301
2
2.866
4.5981
5.4641
6.3301
7.1962
8.0622
2.866
3.3335
4.1306
6.6592
1.69
1.4631
3.486
2.866
2.246
2.31
4.0611
5.4641
6.8671
7.8162
7.1962
6.5762
9.4651
0.5
-1
-1.5
-1
-1.5
-1
0.5
0
-1.5
0
0
0.5
-1
1.5
0
-1.62
-1.975
-1.975
0.81
-0.9631
-1.81
0
0.62
0
-2.0369
0.31
1.12
-1.31
1.5
2.12
1.5
0.19
8
8
8
3
8
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3
6
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11
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13
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14
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12
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
216
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07230000000000000000000000000000000000000002C0000000000000000018000001E00000800000D08C19E043E8892081200A80334F74C0082802031022008D8213864980820F2C0959184600864C001C8C807BCC8E08E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(6-isobutyl-3-pyridyl)propanoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[6-(2-methylpropyl)-3-pyridinyl]propanoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[6-(2-methylpropyl)pyridin-3-yl]propanoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[6-(2-methylpropyl)pyridin-3-yl]propanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(6-isobutyl-3-pyridyl)propionic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C12H17NO2/c1-8(2)6-11-5-4-10(7-13-11)9(3)12(14)15/h4-5,7-9H,6H2,1-3H3,(H,14,15)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZGNITBRDNNUWLO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
207.125929
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C12H17NO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
207.26888
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CC1=NC=C(C=C1)C(C)C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CC1=NC=C(C=C1)C(C)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
50.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
207.125929
15
1
0
1
0
0
0
0
1
2