Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70202190

Structure

InChI Key MDEOSZGDWLTQLL-UHFFFAOYSA-N
Smiles CCCc1c(cncc1)c1ccccc1
InChI
InChI=1S/C14H15N/c1-2-6-12-9-10-15-11-14(12)13-7-4-3-5-8-13/h3-5,7-11H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15N1
Molecular Weight 197.12
AlogP 3.7
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 12.89
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 53911-35-6
NORMAN SUSDAT
PubChem 104638
ChemSpider 94466.0