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82433-00-9 | 3-(3-Methoxyphenyl)isothiazole-5-carboxylic acid
CAS No: 82433-00-9 Catalog No: AG004WQU MDL No:MFCD18800989
Product Description
Catalog Number:
AG004WQU
Chemical Name:
3-(3-Methoxyphenyl)isothiazole-5-carboxylic acid
CAS Number:
82433-00-9
Molecular Formula:
C11H9NO3S
Molecular Weight:
235.2591
MDL Number:
MFCD18800989
IUPAC Name:
3-(3-methoxyphenyl)-1,2-thiazole-5-carboxylic acid
InChI:
InChI=1S/C11H9NO3S/c1-15-8-4-2-3-7(5-8)9-6-10(11(13)14)16-12-9/h2-6H,1H3,(H,13,14)
InChI Key:
KBPCJBDIDCORHE-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)c1nsc(c1)C(=O)O
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.03g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.257g/mol
Monoisotopic Mass:
235.03g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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