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1450627-92-5 | 1H-Imidazole-5-carboxylic acid, 1-[(4-methoxyphenyl)methyl]-4-nitro-
CAS No: 1450627-92-5 Catalog No: AG001KIN MDL No:
Product Description
Catalog Number:
AG001KIN
Chemical Name:
1H-Imidazole-5-carboxylic acid, 1-[(4-methoxyphenyl)methyl]-4-nitro-
CAS Number:
1450627-92-5
Molecular Formula:
C12H11N3O5
Molecular Weight:
277.2328
IUPAC Name:
3-[(4-methoxyphenyl)methyl]-5-nitroimidazole-4-carboxylic acid
InChI:
InChI=1S/C12H11N3O5/c1-20-9-4-2-8(3-5-9)6-14-7-13-11(15(18)19)10(14)12(16)17/h2-5,7H,6H2,1H3,(H,16,17)
InChI Key:
LCKMGVPMPPZALU-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)Cn1cnc(c1C(=O)O)[N+](=O)[O-]
Properties
Complexity:
365
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.07g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
277.236g/mol
Monoisotopic Mass:
277.07g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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