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1732-46-3 | 3-Isothiazolecarboxylic acid, 5-phenyl-
CAS No: 1732-46-3 Catalog No: AG001YP9 MDL No:
Product Description
Catalog Number:
AG001YP9
Chemical Name:
3-Isothiazolecarboxylic acid, 5-phenyl-
CAS Number:
1732-46-3
Molecular Formula:
C10H7NO2S
Molecular Weight:
205.2331
IUPAC Name:
5-phenyl-1,2-thiazole-3-carboxylic acid
InChI:
InChI=1S/C10H7NO2S/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChI Key:
XHLZFLBTMYRLKD-UHFFFAOYSA-N
SMILES:
OC(=O)c1nsc(c1)c1ccccc1
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.02g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
205.231g/mol
Monoisotopic Mass:
205.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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