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6.32
2.8104
8.7227
7.8509
4.4088
3.4339
7.8547
5.1906
3
4.4088
5.1906
3.4339
4.6313
6.0846
6.0846
2
6.9906
6.9906
5.5869
3.8983
5.8094
4.1208
5.0764
2.6701
4.5468
6.0774
6.0774
2
1.38
2
7.5264
3.3058
6.4019
3.6663
5.2143
0.5528
-2.843
-0.6327
0.864
-2.2836
-0.2592
-0.136
-0.6602
-1.1602
-0.0367
-1.6602
-2.0611
0.9383
-0.1255
-2.1948
-1.1602
-0.6393
-1.681
1.233
1.6184
2.2079
2.5934
2.8881
-0.6352
-2.8881
0.4945
-2.8148
-0.5402
-1.1602
-1.7802
-1.993
1.4357
2.3907
3.0151
3.4926
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
519
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07B3000040000000000000000000000000000000000306000000400000000014000001E02140000000C2AC1982432C082D04000A90325725700820000210700288801A0669A0860A2C19391942008609400C8C8071080C00E00008040000300000001008000060000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3S)-5-(2-chlorophenyl)-3-methyl-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LMUVYJCAFWGNSY-VIFPVBQESA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
329.056719
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C16H12ClN3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
329.73778
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@H]1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
87.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
329.056719
23
1
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10