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9.0202
4.964
9.9541
2.9758
4.4471
8.5202
3.9302
2.757
4.6659
3.4927
2
5.1828
6.1372
6.9062
7.8967
6.369
8.1192
7.3667
9.5202
8.0864
10.1437
9.9212
11.1342
10.6737
8.6497
11.9032
11.6714
8.2158
2.7908
2.4227
2.1848
3.6452
4.423
5.0002
5.2381
3.7777
2.9999
1.8644
1.395
2.1356
6.7753
5.9161
7.5116
7.6425
7.583
11.2652
10.5288
9.268
12.495
12.1243
8.5651
7.5975
-1.761
0.5418
1.3305
-2.466
-1.1114
0.4296
-2.7645
-1.4902
-2.0871
-0.8129
-2.6848
-0.434
-0.7325
-0.0299
-0.3522
-1.748
-1.3272
-2.0473
0.4296
1.3306
-0.3522
-1.3272
-0.0299
-2.0474
2.1568
-0.7325
-1.748
3.0578
-3.0578
-0.9681
-1.7289
-3.3151
-3.1407
-2.6092
-1.8485
-0.2623
-0.4366
-2.0798
-2.8204
-3.2898
0.5761
-2.1714
-2.6502
1.7635
0.9687
0.5761
-2.6502
2.1105
-0.5475
-2.1715
3.57
3.1041
8
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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
605
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
1
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
00000371E07B30004000000000000000000000000000000000003C6080000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-allyl-3-(4-methylpiperazin-4-ium-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-[(4-methyl-1-piperazin-4-iumyl)-oxomethyl]-5-prop-2-enyl-6-benzo[b][1,4]benzothiazepinone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-methylpiperazin-4-ium-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-(4-methylpiperazin-4-ium-1-yl)carbonyl-5-prop-2-enyl-benzo[b][1,4]benzothiazepin-6-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
5-allyl-3-(4-methylpiperazin-4-ium-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C22H23N3O2S/c1-3-10-25-18-15-16(21(26)24-13-11-23(2)12-14-24)8-9-20(18)28-19-7-5-4-6-17(19)22(25)27/h3-9,15H,1,10-14H2,2H3/p+1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
WWDATGFAYIDQCQ-UHFFFAOYSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
394.158923
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H24N3O2S+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
394.50986
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C[NH+]1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC=C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C[NH+]1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC=C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
70.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
394.158923
28
0
0
0
0
0
0
0
1
1