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Home > Imidazoles > 731793-32-1
731793-32-1 | 2-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid
CAS No: 731793-32-1 Catalog No: AG019IP6 MDL No:MFCD04631455
Product Description
Catalog Number:
AG019IP6
Chemical Name:
2-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid
CAS Number:
731793-32-1
Molecular Formula:
C13H13N3O3S
Molecular Weight:
291.3256
MDL Number:
MFCD04631455
IUPAC Name:
2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
InChI:
InChI=1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-5-3-2-4-9(10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)
InChI Key:
WBQMIXUIDXQLND-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccccc1C(=O)O)CSc1nccn1C
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.068g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
291.325g/mol
Monoisotopic Mass:
291.068g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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