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Home > Imidazoles > 860344-13-4
860344-13-4 | Benzoic acid, 4-[2-(1H-imidazol-4-yl)ethyl]-
CAS No: 860344-13-4 Catalog No: AG004LRU MDL No:
Product Description
Catalog Number:
AG004LRU
Chemical Name:
Benzoic acid, 4-[2-(1H-imidazol-4-yl)ethyl]-
CAS Number:
860344-13-4
Molecular Formula:
C12H12N2O2
Molecular Weight:
216.2359
IUPAC Name:
4-[2-(1H-imidazol-5-yl)ethyl]benzoic acid
InChI:
InChI=1S/C12H12N2O2/c15-12(16)10-4-1-9(2-5-10)3-6-11-7-13-8-14-11/h1-2,4-5,7-8H,3,6H2,(H,13,14)(H,15,16)
InChI Key:
XXHDBHUPYKSNCT-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)CCc1c[nH]cn1
Properties
Complexity:
237
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:
4
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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