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3.5984
10.5046
7.0405
2
7.9123
3.5984
4.3802
6.1803
4.3802
8.7764
5.2742
7.0444
2.1896
2.6235
6.1803
9.6443
5.2742
2.6235
7.9162
10.5084
9.6482
11.3764
10.5161
11.3802
9.1731
8.376
5.267
1.7049
1.7049
2.019
2.6235
6.716
3.7364
5.267
7.2962
7.9185
8.5361
9.1125
11.9121
10.5185
11.9184
-1.5805
1.5805
1.5671
1.2258
0.0705
0.6665
0.043
0.0638
-0.957
0.5738
0.5777
0.5671
-0.457
-1.358
-0.9778
0.0772
-1.4917
0.444
-0.9295
0.5805
-0.9228
0.0838
-1.4195
-0.9162
1.0503
1.0472
1.1976
-0.0704
-0.8436
-1.4959
-1.978
-1.2899
1.2709
-2.1116
-0.9319
-1.5495
-0.9271
-1.2349
0.3959
-2.0395
-1.2241
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
476
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B3100400000000000000000000000000000000000306000000580000000014000001F04100000000C08C5D80CB2C183C00008880225525000820000250A1008881D0864C8082032E09591842108609600E8C9871C88008E10000040000001002000008000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(2-fluorophenyl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[(2-fluorophenyl)methyl]-N-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(2-fluorobenzyl)-4-keto-N-methyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H17FN2O2S/c1-21(11-13-4-2-3-5-14(13)19)18(23)12-6-7-16-15(10-12)20-17(22)8-9-24-16/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
XESUQJKJTKFWLH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
344.099477
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H17FN2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
344.403183
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(CC1=CC=CC=C1F)C(=O)C2=CC3=C(C=C2)SCCC(=O)N3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(CC1=CC=CC=C1F)C(=O)C2=CC3=C(C=C2)SCCC(=O)N3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
74.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
344.099477
24
0
0
0
0
0
0
0
1
3