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80008-60-2 | PYRROLO[2,1-D][1,5]BENZOTHIAZEPINE-6-CARBOXAMIDE
CAS No: 80008-60-2 Catalog No: AG008NT8 MDL No:
Product Description
Catalog Number:
AG008NT8
Chemical Name:
PYRROLO[2,1-D][1,5]BENZOTHIAZEPINE-6-CARBOXAMIDE
CAS Number:
80008-60-2
Molecular Formula:
C13H10N2OS
Molecular Weight:
242.2963
IUPAC Name:
pyrrolo[2,1-d][1,5]benzothiazepine-6-carboxamide
InChI:
InChI=1S/C13H10N2OS/c14-13(16)12-8-9-4-3-7-15(9)10-5-1-2-6-11(10)17-12/h1-8H,(H2,14,16)
InChI Key:
ZOZOUSKRHGOQHO-UHFFFAOYSA-N
SMILES:
NC(=O)C1=Cc2cccn2c2c(S1)cccc2
NSC Number:
363828
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.051g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.296g/mol
Monoisotopic Mass:
242.051g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
73.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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