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Home > Imidazoles > 115664-39-6
115664-39-6 | Benzoic acid, 3-(1H-imidazol-5-ylmethyl)-2-methyl-
CAS No: 115664-39-6 Catalog No: AG000GQ4 MDL No:
Product Description
Catalog Number:
AG000GQ4
Chemical Name:
Benzoic acid, 3-(1H-imidazol-5-ylmethyl)-2-methyl-
CAS Number:
115664-39-6
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
IUPAC Name:
3-(1H-imidazol-5-ylmethyl)-2-methylbenzoic acid
InChI:
InChI=1S/C12H12N2O2/c1-8-9(5-10-6-13-7-14-10)3-2-4-11(8)12(15)16/h2-4,6-7H,5H2,1H3,(H,13,14)(H,15,16)
InChI Key:
UYLYCKVCJPJDEL-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1C)Cc1cnc[nH]1
Properties
Complexity:
257
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:
2
Isotope Atom Count:
0
Molecular Weight:
216.24g/mol
Monoisotopic Mass:
216.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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