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787523-31-3 | 1H-Imidazole-5-carboxylicacid, 4-methyl-1-(phenylmethyl)-
CAS No: 787523-31-3 Catalog No: AG005JUJ MDL No:
Product Description
Catalog Number:
AG005JUJ
Chemical Name:
1H-Imidazole-5-carboxylicacid, 4-methyl-1-(phenylmethyl)-
CAS Number:
787523-31-3
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
IUPAC Name:
3-benzyl-5-methylimidazole-4-carboxylic acid
InChI:
InChI=1S/C12H12N2O2/c1-9-11(12(15)16)14(8-13-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,16)
InChI Key:
QYLPSVKAEHXMBW-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(C)ncn1Cc1ccccc1
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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