4301634
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10.5371
6.4809
3.3195
5.964
10.0371
3.6179
2.3196
2.8024
2
4.2739
5.0096
6.6997
7.6541
8.4231
9.4136
7.8859
9.6362
8.8836
11.6606
11.0371
11.4381
12.6511
13.4201
12.1906
11.471
13.1883
14.3746
10.9077
3.3306
1.7146
2.3912
4.1871
3.922
1.6841
1.4364
3.2122
2.3825
3.9889
4.7667
5.2946
4.5168
6.0996
8.2922
7.433
9.0285
9.7681
12.7821
12.0457
12.0893
13.6412
14.5596
14.9663
14.1895
11.42
10.5585
10.3954
-1.7436
0.5592
-1.1743
-1.0939
0.4471
-0.2199
-1.1854
0.3589
-0.2379
-1.4728
-0.7954
-0.4165
-0.715
-0.0124
-0.3348
-1.7305
-1.3097
-2.0299
-0.3348
0.4471
-1.3097
-0.0124
-0.715
-2.0299
1.348
-1.7306
-0.4166
2.1743
-2.1743
-1.3211
-1.8013
-0.4658
0.3204
0.2956
-0.4963
0.8242
0.815
-2.0234
-1.849
-0.2448
-0.4192
-1.6989
0.5936
-2.154
-2.6327
1.0057
0.5936
-2.6327
1.3944
-2.154
-1.0084
-0.2316
0.1751
2.5235
2.6865
1.825
8
8
8
8
8
8
8
8
1
8
8
8
8
13
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1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
574
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B2000400000000000000000000000000160000000306000000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000401002000048000080200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-ethylidene-8-methyl-N-[2-(1-pyrrolidin-1-iumyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C23H27N3OS/c1-3-19-18-14-16(2)6-8-21(18)28-22-9-7-17(15-20(22)25-19)23(27)24-10-13-26-11-4-5-12-26/h3,6-9,14-15,25H,4-5,10-13H2,1-2H3,(H,24,27)/p+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
QPGLSSAFKKKAAS-UHFFFAOYSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
394.195309
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H28N3OS+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
394.55292
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCC[NH+]4CCCC4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCC[NH+]4CCCC4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
70.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
394.195309
28
0
0
0
1
0
1
0
1
4