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19809-35-9 | 1H-Benzimidazole-2-carboxylic acid, 1-methyl-, 3-oxide
CAS No: 19809-35-9 Catalog No: AG002BA6 MDL No:
Product Description
Catalog Number:
AG002BA6
Chemical Name:
1H-Benzimidazole-2-carboxylic acid, 1-methyl-, 3-oxide
CAS Number:
19809-35-9
Molecular Formula:
C9H8N2O3
Molecular Weight:
192.1714
IUPAC Name:
1-methyl-3-oxidobenzimidazol-3-ium-2-carboxylic acid
InChI:
InChI=1S/C9H8N2O3/c1-10-6-4-2-3-5-7(6)11(14)8(10)9(12)13/h2-5H,1H3,(H,12,13)
InChI Key:
ZCJQDLJCZAHIRN-UHFFFAOYSA-N
SMILES:
OC(=O)c1n(C)c2c([n+]1[O-])cccc2
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.053g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
192.174g/mol
Monoisotopic Mass:
192.053g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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