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10271-91-7 | 3-Isothiazoleacetic acid
CAS No: 10271-91-7 Catalog No: AG00086U MDL No:
Product Description
Catalog Number:
AG00086U
Chemical Name:
3-Isothiazoleacetic acid
CAS Number:
10271-91-7
Molecular Formula:
C5H5NO2S
Molecular Weight:
143.1637
IUPAC Name:
2-(1,2-thiazol-3-yl)acetic acid
InChI:
InChI=1S/C5H5NO2S/c7-5(8)3-4-1-2-9-6-4/h1-2H,3H2,(H,7,8)
InChI Key:
OHEYDQQAGOMBJA-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccsn1
Properties
Complexity:
118
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
143.004g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
143.16g/mol
Monoisotopic Mass:
143.004g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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