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13139-47-4 | 4-Thiazolecarboxylic acid, 2-acetyl-
CAS No: 13139-47-4 Catalog No: AG000W2G MDL No:MFCD00209941
Product Description
Catalog Number:
AG000W2G
Chemical Name:
4-Thiazolecarboxylic acid, 2-acetyl-
CAS Number:
13139-47-4
Molecular Formula:
C6H5NO3S
Molecular Weight:
171.1738
MDL Number:
MFCD00209941
IUPAC Name:
2-acetyl-1,3-thiazole-4-carboxylic acid
InChI:
InChI=1S/C6H5NO3S/c1-3(8)5-7-4(2-11-5)6(9)10/h2H,1H3,(H,9,10)
InChI Key:
SQOJCKCNKKLIFE-UHFFFAOYSA-N
SMILES:
OC(=O)c1csc(n1)C(=O)C
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.999g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.17g/mol
Monoisotopic Mass:
170.999g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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