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10.093
6.0368
11.0269
2.9476
5.5199
9.593
4.5655
4.246
3.7631
3.246
2
6.2556
7.21
7.979
8.9695
7.4418
9.1921
8.4395
11.2165
10.994
10.593
12.207
11.7465
12.976
12.7442
4.999
4.8509
4.1743
3.3533
4.183
3.304
2.6382
5.6556
1.8019
1.4125
2.1981
7.8481
6.9889
8.5844
9.324
12.338
11.6016
13.5678
13.1971
-1.4026
0.9002
1.689
-0.4725
-0.753
0.788
-0.4545
0.4931
-1.0512
0.482
-0.792
-0.0756
-0.3741
0.3285
0.0062
-1.3896
-0.9688
-1.6889
0.0062
-0.9688
0.788
0.3285
-1.689
-0.3741
-1.3896
-0.0113
0.6287
1.1089
-1.5166
-1.5074
1.0992
0.6041
-1.3579
-0.2045
-0.9901
-1.3795
0.9345
-1.813
-2.2918
1.3466
0.9345
-2.2918
-0.1891
-1.8131
3
8
8
8
8
8
8
8
8
8
8
8
8
7
13
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5
14
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0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
529
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(1-methylpyrrolidin-3-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(1-methyl-3-pyrrolidinyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(1-methylpyrrolidin-3-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(1-methylpyrrolidin-3-yl)-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-keto-N-(1-methylpyrrolidin-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H19N3O2S/c1-22-9-8-13(11-22)20-18(23)12-6-7-17-15(10-12)21-19(24)14-4-2-3-5-16(14)25-17/h2-7,10,13H,8-9,11H2,1H3,(H,20,23)(H,21,24)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WIBIOSJJIYQUGH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
353.119798
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H19N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
353.43806
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
353.119798
25
1
0
1
0
0
0
0
1
4