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100637-33-0 | 2-Pyridinecarboxylic acid, 3-[[3-(acetylthio)-2-methyl-1-oxopropyl]amino]-
CAS No: 100637-33-0 Catalog No: AG0002JJ MDL No:
Product Description
Catalog Number:
AG0002JJ
Chemical Name:
2-Pyridinecarboxylic acid, 3-[[3-(acetylthio)-2-methyl-1-oxopropyl]amino]-
CAS Number:
100637-33-0
Molecular Formula:
C12H14N2O4S
Molecular Weight:
282.3156
IUPAC Name:
3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid
InChI:
InChI=1S/C12H14N2O4S/c1-7(6-19-8(2)15)11(16)14-9-4-3-5-13-10(9)12(17)18/h3-5,7H,6H2,1-2H3,(H,14,16)(H,17,18)
InChI Key:
VTWPSLSBLUXLHO-UHFFFAOYSA-N
SMILES:
CC(=O)SCC(C(=O)Nc1cccnc1C(=O)O)C
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.067g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
282.314g/mol
Monoisotopic Mass:
282.067g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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