54680873
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9.8602
6.3301
4.5981
6.3301
5.4641
4.5981
7.1962
6.3301
7.1962
5.4641
3.732
8.0901
8.0901
3.732
2.866
8.9962
8.9962
2.866
2
2
4.1996
4.9966
6.3301
8.0829
8.0829
4.269
2.866
9.5319
5.7932
2.866
1.4631
1.4631
-0.6792
-1.655
1.345
1.345
-0.155
-0.655
-0.155
-0.655
0.845
0.845
-0.155
-0.6897
1.3797
0.845
-0.655
-0.1758
0.8658
1.345
-0.155
0.845
-1.13
-1.13
1.965
-1.3096
1.9996
1.155
-1.275
1.1779
-1.965
1.965
-0.465
1.155
8
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0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
415
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371C07A3000040000000000000000000000000000000000306080000000000000814000001E02100800000C0E81982030C082C00200880225525000820000212700088801006EC8082632C1939184700866D401C8D90798C8A08E00004020000200000000804000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-benzyl-6-chloro-4-hydroxy-1H-quinolin-2-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
6-chloro-4-hydroxy-3-(phenylmethyl)-1H-quinolin-2-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-benzyl-6-chloro-4-hydroxy-1H-quinolin-2-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
6-chloranyl-4-oxidanyl-3-(phenylmethyl)-1H-quinolin-2-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-benzyl-6-chloro-4-hydroxy-carbostyril
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C16H12ClNO2/c17-11-6-7-14-12(9-11)15(19)13(16(20)18-14)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,18,19,20)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
UPOCVBGJUWKZNY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
285.055656
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C16H12ClNO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
285.72498
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
C1=CC=C(C=C1)CC2=C(C3=C(C=CC(=C3)Cl)NC2=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
C1=CC=C(C=C1)CC2=C(C3=C(C=CC(=C3)Cl)NC2=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
49.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
285.055656
20
0
0
0
0
0
0
0
1
12