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10.8356
6.7794
11.7695
3.6179
6.2625
10.3356
3.2984
2.8155
2.2984
2
4.5724
5.308
6.9981
7.9526
9.7121
8.7216
9.9346
8.1843
9.182
11.9591
11.7365
11.3356
12.9496
12.4891
13.7186
13.4868
3.9034
3.2267
2.4058
3.2354
2.3564
1.6906
1.4308
1.696
4.2874
5.0651
5.593
4.8153
6.3981
8.5906
7.7315
9.327
10.0666
13.0805
12.3441
14.3103
13.9396
-1.4026
0.9002
1.689
-0.8334
-0.753
0.788
0.1142
-1.4301
0.1031
-0.8514
-1.1318
-0.4545
-0.0756
-0.3741
0.0062
0.3285
-0.9688
-1.3896
-1.6889
0.0062
-0.9688
0.788
0.3285
-1.689
-0.3741
-1.3896
0.2498
0.73
-1.8955
-1.8862
0.7204
0.2252
-0.6055
-1.3917
-1.6825
-1.5081
0.0961
-0.0782
-1.3579
0.9345
-1.813
-2.2918
1.3466
0.9345
-2.2918
-0.1891
-1.8131
8
8
8
8
8
8
8
8
8
8
8
8
14
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16
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26
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
523
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C08C1D80430C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxo-N-[2-(1-pyrrolidinyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxidanylidene-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-keto-N-(2-pyrrolidinoethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H21N3O2S/c24-19(21-9-12-23-10-3-4-11-23)14-7-8-18-16(13-14)22-20(25)15-5-1-2-6-17(15)26-18/h1-2,5-8,13H,3-4,9-12H2,(H,21,24)(H,22,25)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FVLIGWQMDAGKOE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
367.135448
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H21N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
367.46464
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCN(C1)CCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCN(C1)CCNC(=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
367.135448
26
0
0
0
0
0
0
0
1
4