2-ETHYL-1H-IMIDAZOLE-4-CARBOXYLIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50233184

Structure

InChI Key NRIUQHNTFFNDMW-UHFFFAOYSA-N
Smiles CCc1ncc([nH]1)C(=O)O
InChI
InChI=1S/C6H8N2O2/c1-2-5-7-3-4(8-5)6(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N2O2
Molecular Weight 140.06
AlogP 0.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 65.98
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 84255-21-0
NORMAN SUSDAT
PubChem 578816
ChemSpider 503102.0
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