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11.7911
7.7349
12.725
4.6457
7.218
11.2911
6.2636
5.4612
5.944
4.9441
3.6981
2.9476
7.9537
2
8.9081
9.6771
9.1399
10.6676
10.8902
10.1376
12.6921
12.9146
12.2911
13.9051
13.4446
14.6741
14.4423
6.6971
5.0514
5.8811
6.549
5.8724
5.0021
4.3363
3.2138
3.9952
7.3536
3.4319
2.6504
1.8019
1.4125
2.1981
9.5462
8.687
10.2825
11.0221
14.0361
13.2997
15.2659
14.8952
-1.4026
0.9002
1.689
-0.4725
-0.753
0.788
-0.4545
-1.0512
0.4931
0.482
-0.792
-0.1312
-0.0756
-0.4507
-0.3741
0.3285
-1.3896
0.0062
-0.9688
-1.6889
-0.9688
0.0062
0.788
0.3285
-1.689
-0.3741
-1.3896
-0.0113
-1.5166
-1.5074
0.6287
1.1089
1.0992
0.6041
-1.1791
-1.3362
-1.3579
0.2559
0.413
0.1368
-0.6489
-1.0382
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
15
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18
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21
21
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26
5
16
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27
0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
558
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
00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E0D591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxo-N-(1-propylpyrrolidin-3-yl)-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-(1-propyl-3-pyrrolidinyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxo-N-(1-propylpyrrolidin-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-oxidanylidene-N-(1-propylpyrrolidin-3-yl)-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-propylpyrrolidin-3-yl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H23N3O2S/c1-2-10-24-11-9-15(13-24)22-20(25)14-7-8-19-17(12-14)23-21(26)16-5-3-4-6-18(16)27-19/h3-8,12,15H,2,9-11,13H2,1H3,(H,22,25)(H,23,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BMHMMSUAYXXHIC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.151098
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H23N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.49122
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCCN1CCC(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
CCCN1CCC(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
381.151098
27
1
0
1
0
0
0
0
1
4