610479
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8
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6
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6
6
6
6
6
1
1
1
1
1
1
1
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1
1
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30
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1
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2
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1
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1
1
1
1
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5
255
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2
3.732
2.866
3.732
3.732
2.866
4.5981
4.5981
4.5981
2.866
5.4641
2
4.5981
3.732
5.4641
6.3301
6.3301
3.732
3.1951
5.135
5.4641
2.31
1.4631
1.69
5.135
3.732
5.4641
6.8671
6.8671
4.269
-3.155
2.845
1.345
-0.155
-1.155
-1.655
0.345
1.345
-1.655
-2.655
-0.155
-1.155
-2.655
-3.155
1.845
0.345
1.345
1.845
0.155
-1.345
-0.775
-0.6181
-0.845
-1.6919
-2.965
-3.775
2.465
0.035
1.655
3.155
8
8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
298
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C0723000040000000000000000000000000000000000306000000000000000014000001E02100800000C0A81982032C882C00200880224D24800820000250700088801006EC808267AC1979184718866D001C8D9C798C8208E00000000020300000000000004060000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(3-chloro-2-methyl-anilino)benzoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(3-chloro-2-methylanilino)benzoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(3-chloro-2-methylanilino)benzoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(3-chloranyl-2-methyl-phenyl)amino]benzoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(3-chloro-2-methyl-anilino)benzoic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YEZNLOUZAIOMLT-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
261.055656
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C14H12ClNO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
261.70358
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
49.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
261.055656
18
0
0
0
0
0
0
0
1
4