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87752-81-6 | 1H-Imidazole-2-acetic acid, 4-(1-oxido-3-pyridinyl)-5-phenyl-
CAS No: 87752-81-6 Catalog No: AG004FLQ MDL No:
Product Description
Catalog Number:
AG004FLQ
Chemical Name:
1H-Imidazole-2-acetic acid, 4-(1-oxido-3-pyridinyl)-5-phenyl-
CAS Number:
87752-81-6
Molecular Formula:
C16H13N3O3
Molecular Weight:
295.2927
IUPAC Name:
2-[4-(1-oxidopyridin-1-ium-3-yl)-5-phenyl-1H-imidazol-2-yl]acetic acid
InChI:
InChI=1S/C16H13N3O3/c20-14(21)9-13-17-15(11-5-2-1-3-6-11)16(18-13)12-7-4-8-19(22)10-12/h1-8,10H,9H2,(H,17,18)(H,20,21)
InChI Key:
NRWYAWNPMSMMQF-UHFFFAOYSA-N
SMILES:
[O-][n+]1cccc(c1)c1nc([nH]c1c1ccccc1)CC(=O)O
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.096g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
295.298g/mol
Monoisotopic Mass:
295.096g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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