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2
5.2477
7.5729
8.073
5.3374
4.9217
5.9194
6.4495
6.672
4.6899
7.073
5.459
4.1913
6.6391
8.4739
8.6964
3.2346
4.4176
7.2024
5.6419
9.2265
9.6869
2.5042
3.6871
6.7685
5.208
5.7713
10.2242
10.4559
2.7304
5.9008
4.3402
4.3289
5.6422
6.4184
4.3562
4.118
7.4028
7.5729
8.342
3.0943
5.0107
7.8207
5.2926
9.0815
9.8179
1.911
3.8274
7.1178
4.5897
10.677
11.0477
6.413
6.25
4.3866
5.3885
3.722
4.2939
-4.6698
0.7577
-1.9509
0.2397
3.8436
-1.9379
-2.2372
-0.5421
-1.517
-0.9224
0.2397
-0.2198
-2.6209
1.1407
-1.5171
-0.5421
-2.3298
-3.5949
1.9669
1.2154
-2.2372
-0.2198
-3.0128
-4.2779
2.8679
2.1164
2.9426
-1.9379
-0.9224
-3.9868
4.6698
3.9183
-1.7563
-2.7918
-2.6052
-0.3998
-1.1617
0.7647
-2.5709
0.7983
-1.7259
-3.7754
1.9206
0.7031
-2.8401
0.3862
-2.8323
-4.8818
3.3802
2.1627
-2.3614
-0.7374
4.3206
5.1821
4.5366
5.0191
3.9647
3.3001
3
3
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
706
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B20000400000000000000000000000000000000003060C1000400000000015000001E02100000000D2EC1982432C083C000008802A45240008200002107000888810876C808603AC19391942008609000C8C9471889C08E8C000000000000201800000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C27H26ClN3O/c1-31(2)21-13-9-18(10-14-21)27-26-24(29-22-5-3-4-6-23(22)30-27)15-19(16-25(26)32)17-7-11-20(28)12-8-17/h3-14,19,27,29-30H,15-16H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
UXBLMKHKNIFXDS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
443.17644
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C27H26ClN3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
443.96784
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CN(C)C1=CC=C(C=C1)C2C3=C(CC(CC3=O)C4=CC=C(C=C4)Cl)NC5=CC=CC=C5N2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CN(C)C1=CC=C(C=C1)C2C3=C(CC(CC3=O)C4=CC=C(C=C4)Cl)NC5=CC=CC=C5N2
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
44.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
443.17644
32
2
0
2
0
0
0
0
1
8