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328288-94-4 | 4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid
CAS No: 328288-94-4 Catalog No: AG019OQK MDL No:MFCD02170689
Product Description
Catalog Number:
AG019OQK
Chemical Name:
4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid
CAS Number:
328288-94-4
Molecular Formula:
C13H13N3O3S
Molecular Weight:
291.3256
MDL Number:
MFCD02170689
IUPAC Name:
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
InChI:
InChI=1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-4-2-9(3-5-10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)
InChI Key:
DBAMZNIFKHXJAW-UHFFFAOYSA-N
SMILES:
O=C(Nc1ccc(cc1)C(=O)O)CSc1nccn1C
Properties
Complexity:
359
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:
1.3
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