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89780-75-6 | 3(2H)-Benzothiazolecarboxylic acid, 2-oxo-, methyl ester
CAS No: 89780-75-6 Catalog No: AG004006 MDL No:
Product Description
Catalog Number:
AG004006
Chemical Name:
3(2H)-Benzothiazolecarboxylic acid, 2-oxo-, methyl ester
CAS Number:
89780-75-6
Molecular Formula:
C9H7NO3S
Molecular Weight:
209.2218
IUPAC Name:
methyl 2-oxo-1,3-benzothiazole-3-carboxylate
InChI:
InChI=1S/C9H7NO3S/c1-13-8(11)10-6-4-2-3-5-7(6)14-9(10)12/h2-5H,1H3
InChI Key:
WGQORZZLSPFOMR-UHFFFAOYSA-N
SMILES:
COC(=O)n1c(=O)sc2c1cccc2
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.015g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
209.219g/mol
Monoisotopic Mass:
209.015g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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