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889879-78-1 | 3-Pyridinecarboxylic acid, 2-[(3-methylphenyl)thio]-
CAS No: 889879-78-1 Catalog No: AG00453X MDL No:
Product Description
Catalog Number:
AG00453X
Chemical Name:
3-Pyridinecarboxylic acid, 2-[(3-methylphenyl)thio]-
CAS Number:
889879-78-1
Molecular Formula:
C13H11NO2S
Molecular Weight:
245.2969
IUPAC Name:
2-(3-methylphenyl)sulfanylpyridine-3-carboxylic acid
InChI:
InChI=1S/C13H11NO2S/c1-9-4-2-5-10(8-9)17-12-11(13(15)16)6-3-7-14-12/h2-8H,1H3,(H,15,16)
InChI Key:
QRPFDWMTBQSPHV-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)Sc1ncccc1C(=O)O
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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