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116199-86-1 | 1H-Benzimidazole-1-butanoic acid, 2,3-dihydro-2-oxo-, ethyl ester
CAS No: 116199-86-1 Catalog No: AG000BVO MDL No:
Product Description
Catalog Number:
AG000BVO
Chemical Name:
1H-Benzimidazole-1-butanoic acid, 2,3-dihydro-2-oxo-, ethyl ester
CAS Number:
116199-86-1
Molecular Formula:
C13H16N2O3
Molecular Weight:
248.2777
IUPAC Name:
ethyl 4-(2-oxo-3H-benzimidazol-1-yl)butanoate
InChI:
InChI=1S/C13H16N2O3/c1-2-18-12(16)8-5-9-15-11-7-4-3-6-10(11)14-13(15)17/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,17)
InChI Key:
MLFOVEYKMYRRRN-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCCn1c(=O)[nH]c2c1cccc2
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.282g/mol
Monoisotopic Mass:
248.116g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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