644213
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28
17
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
3
-1
6
1
1
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12
9
6
6
9
10
21
11
8
9
12
11
20
15
16
13
14
14
22
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17
24
18
25
19
26
19
27
28
1
2
1
2
1
1
1
1
1
1
2
2
1
2
1
1
1
2
1
1
1
1
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1
2
1
1
1
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1
5
255
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2
2.866
5.4641
6.3301
4.5981
5.4641
3.732
4.5981
3.732
4.5981
4.5981
2.866
3.732
2.866
5.4641
3.732
5.4641
3.732
4.5981
5.135
5.135
3.732
2.3291
6.001
3.1951
6.001
3.1951
4.5981
-0.75
0.75
-3.75
-2.25
0.75
-2.75
-0.75
-1.25
0.25
1.75
-2.25
-1.25
-2.75
-2.25
2.25
2.25
3.25
3.25
3.75
-0.94
0.44
-3.37
-2.56
1.94
1.94
3.56
3.56
4.37
8
8
8
8
8
8
8
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
339
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C0733000040000000000000000000000000000000000306000000000000000014000001E02140000000C0A81982030C082D040008902255253008200002507002888010066CA082032C19791842108609400C8CD871C88008E00004040000100000000808000020000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-chloro-5-nitro-N-phenyl-benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-chloro-5-nitro-N-phenylbenzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-chloro-5-nitro-N-phenylbenzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-chloranyl-5-nitro-N-phenyl-benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-chloro-5-nitro-N-phenyl-benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DNTSIBUQMRRYIU-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
276.03017
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C13H9ClN2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
276.67516
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
74.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
276.03017
19
0
0
0
0
0
0
0
1
2