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63113-45-1 | 5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
CAS No: 63113-45-1 Catalog No: AG019ESD MDL No:MFCD28992014
Product Description
Catalog Number:
AG019ESD
Chemical Name:
5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
CAS Number:
63113-45-1
Molecular Formula:
C13H9NO3S
Molecular Weight:
259.2805
MDL Number:
MFCD28992014
IUPAC Name:
5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
InChI:
InChI=1S/C13H9NO3S/c15-13-9-5-1-3-7-11(9)14-18(16,17)12-8-4-2-6-10(12)13/h1-8,14H
InChI Key:
QSXVAZSYOKDHJY-UHFFFAOYSA-N
SMILES:
O=C1c2ccccc2NS(=O)(=O)c2c1cccc2
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.03g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.279g/mol
Monoisotopic Mass:
259.03g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
71.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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