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86602-76-8

86602-76-8 | 1,5-Benzothiazepine, 2-(4-bromophenyl)-2,3-dihydro-4-phenyl-

CAS No: 86602-76-8 Catalog No: AG004L2D MDL No:

Product Description

Catalog Number:
AG004L2D
Chemical Name:
1,5-Benzothiazepine, 2-(4-bromophenyl)-2,3-dihydro-4-phenyl-
CAS Number:
86602-76-8
Molecular Formula:
C21H16BrNS
Molecular Weight:
394.3274
IUPAC Name:
2-(4-bromophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
InChI:
InChI=1S/C21H16BrNS/c22-17-12-10-16(11-13-17)21-14-19(15-6-2-1-3-7-15)23-18-8-4-5-9-20(18)24-21/h1-13,21H,14H2
InChI Key:
BSKLQCSPZYDMTO-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)C1CC(=Nc2c(S1)cccc2)c1ccccc1

Properties

Complexity:
437  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.019g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
394.33g/mol
Monoisotopic Mass:
393.019g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
37.7A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8  

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