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14944-02-6 | 1,4-Benzothiazepin-5(2H)-one, 7-bromo-3,4-dihydro-
CAS No: 14944-02-6 Catalog No: AG001LPU MDL No:
Product Description
Catalog Number:
AG001LPU
Chemical Name:
1,4-Benzothiazepin-5(2H)-one, 7-bromo-3,4-dihydro-
CAS Number:
14944-02-6
Molecular Formula:
C9H8BrNOS
Molecular Weight:
258.1349
IUPAC Name:
7-bromo-3,4-dihydro-2H-1,4-benzothiazepin-5-one
InChI:
InChI=1S/C9H8BrNOS/c10-6-1-2-8-7(5-6)9(12)11-3-4-13-8/h1-2,5H,3-4H2,(H,11,12)
InChI Key:
FXZHXMJHEVEOBT-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)C(=O)NCCS2
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.951g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
258.133g/mol
Monoisotopic Mass:
256.951g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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