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125163-18-0 | 3-Pyridinecarboxylic acid, 1,2-dihydro-5-methyl-2-thioxo-
CAS No: 125163-18-0 Catalog No: AG000N9Y MDL No:MFCD18836933
Product Description
Catalog Number:
AG000N9Y
Chemical Name:
3-Pyridinecarboxylic acid, 1,2-dihydro-5-methyl-2-thioxo-
CAS Number:
125163-18-0
Molecular Formula:
C7H7NO2S
Molecular Weight:
169.2010
MDL Number:
MFCD18836933
IUPAC Name:
5-methyl-2-sulfanylidene-1H-pyridine-3-carboxylic acid
InChI:
InChI=1S/C7H7NO2S/c1-4-2-5(7(9)10)6(11)8-3-4/h2-3H,1H3,(H,8,11)(H,9,10)
InChI Key:
AKJVQJBCVAZFDR-UHFFFAOYSA-N
SMILES:
Cc1cc(C(=O)O)c(=S)[nH]c1
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
169.02g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
169.198g/mol
Monoisotopic Mass:
169.02g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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