53299582
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10.7263
4.5981
4.5981
5.4641
7.1962
5.4641
4.5981
6.3301
8.0622
4.5981
8.0622
7.1962
5.4641
6.3301
3.732
5.4641
8.9561
8.9561
4.5981
3.732
5.4641
9.8622
9.8622
3.732
2.866
3.732
2
2.866
2
4.386
3.9875
7.1962
6.001
3.1951
6.001
8.949
8.949
3.1951
6.001
10.3979
5.4641
4.9272
2.866
4.269
1.4631
2.866
1.4631
2.4158
-3.06
2.94
1.44
4.44
4.44
0.94
2.94
2.94
-0.06
3.94
2.44
2.44
3.94
-0.56
-0.56
2.4053
4.4747
-2.06
-1.56
-1.56
2.9192
3.9608
-3.56
-3.06
-4.56
-3.56
-5.06
-4.56
1.5226
0.8323
1.82
1.13
-0.25
-0.25
1.7854
5.0946
-1.87
-1.87
4.2729
5.06
4.13
-2.44
-4.87
-3.25
-5.68
-4.87
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
534
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30000400000000000000000000000000000000003C60C1000000000000B1F400001E02100000000C0EC19E2431F6F2C81400A803277274008288292527200898A13E6ED88C26FAC5F79B8639A8E4C613C8E9E798D9C29E20004020000200004000804000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-6-chloro-N-[(4-phenoxyphenyl)methyl]quinoline-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-6-chloro-N-[(4-phenoxyphenyl)methyl]-3-quinolinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-6-chloro-N-[(4-phenoxyphenyl)methyl]quinoline-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-azanyl-6-chloranyl-N-[(4-phenoxyphenyl)methyl]quinoline-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-6-chloro-N-(4-phenoxybenzyl)quinoline-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H18ClN3O2/c24-17-8-11-21-16(12-17)13-20(22(25)27-21)23(28)26-14-15-6-9-19(10-7-15)29-18-4-2-1-3-5-18/h1-13H,14H2,(H2,25,27)(H,26,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FQMYXCFXFKWUCK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
403.108755
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H18ClN3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
403.86092
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=C(N=C4C=CC(=CC4=C3)Cl)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)OC2=CC=C(C=C2)CNC(=O)C3=C(N=C4C=CC(=CC4=C3)Cl)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
77.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
403.108755
29
0
0
0
0
0
0
0
1
7