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80229-07-8 | Carbamic acid, (5-(cyanophenylmethyl)-1H-benzimidazol-2-yl)-, methyl ester
CAS No: 80229-07-8 Catalog No: AG008N8I MDL No:
Product Description
Catalog Number:
AG008N8I
Chemical Name:
Carbamic acid, (5-(cyanophenylmethyl)-1H-benzimidazol-2-yl)-, methyl ester
CAS Number:
80229-07-8
Molecular Formula:
C17H14N4O2
Molecular Weight:
306.3187
IUPAC Name:
methyl N-[6-[cyano(phenyl)methyl]-1H-benzimidazol-2-yl]carbamate
InChI:
InChI=1S/C17H14N4O2/c1-23-17(22)21-16-19-14-8-7-12(9-15(14)20-16)13(10-18)11-5-3-2-4-6-11/h2-9,13H,1H3,(H2,19,20,21,22)
InChI Key:
PEROCMQCRVULJH-UHFFFAOYSA-N
SMILES:
N#CC(c1ccc2c(c1)nc([nH]2)NC(=O)OC)c1ccccc1
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.112g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
306.325g/mol
Monoisotopic Mass:
306.112g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
90.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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