Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70234451

Structure

InChI Key JWKHFQQTAFAOQD-UHFFFAOYSA-N
Smiles CCCc1cccnc1c1ccccc1
InChI
InChI=1S/C14H15N/c1-2-7-12-10-6-11-15-14(12)13-8-4-3-5-9-13/h3-6,8-11H,2,7H2,1H3

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 85237-76-9
NORMAN SUSDAT
PubChem 3020576
ChemSpider 2287430.0