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889879-77-0 | 3-Pyridinecarboxylic acid, 2-[(2-methylphenyl)thio]-
CAS No: 889879-77-0 Catalog No: AG0045JP MDL No:
Product Description
Catalog Number:
AG0045JP
Chemical Name:
3-Pyridinecarboxylic acid, 2-[(2-methylphenyl)thio]-
CAS Number:
889879-77-0
Molecular Formula:
C13H11NO2S
Molecular Weight:
245.2969
IUPAC Name:
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
InChI:
InChI=1S/C13H11NO2S/c1-9-5-2-3-7-11(9)17-12-10(13(15)16)6-4-8-14-12/h2-8H,1H3,(H,15,16)
InChI Key:
YYYVTJQBWIYONL-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccnc1Sc1ccccc1C
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.051g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.296g/mol
Monoisotopic Mass:
245.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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