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92970-91-7 | 1,4-Benzothiazepine-3,5(2H,4H)-dione
CAS No: 92970-91-7 Catalog No: AG006JXO MDL No:MFCD20727965
Product Description
Catalog Number:
AG006JXO
Chemical Name:
1,4-Benzothiazepine-3,5(2H,4H)-dione
CAS Number:
92970-91-7
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
MDL Number:
MFCD20727965
IUPAC Name:
1,4-benzothiazepine-3,5-dione
InChI:
InChI=1S/C9H7NO2S/c11-8-5-13-7-4-2-1-3-6(7)9(12)10-8/h1-4H,5H2,(H,10,11,12)
InChI Key:
MVKZQRWWOROTJU-UHFFFAOYSA-N
SMILES:
O=C1CSc2c(C(=O)N1)cccc2
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.02g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
193.22g/mol
Monoisotopic Mass:
193.02g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
71.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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