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1197944-17-4 | 1,2-Benzisothiazole-5-carboxylic acid
CAS No: 1197944-17-4 Catalog No: AG000PMS MDL No:
Product Description
Catalog Number:
AG000PMS
Chemical Name:
1,2-Benzisothiazole-5-carboxylic acid
CAS Number:
1197944-17-4
Molecular Formula:
C8H5NO2S
Molecular Weight:
179.1958
IUPAC Name:
1,2-benzothiazole-5-carboxylic acid
InChI:
InChI=1S/C8H5NO2S/c10-8(11)5-1-2-7-6(3-5)4-9-12-7/h1-4H,(H,10,11)
InChI Key:
CGKASBWNGYDCQW-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c(c1)cns2
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.004g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
179.193g/mol
Monoisotopic Mass:
179.004g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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