Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QK4W106TKU
EPA CompTox DTXSID4020539

Structure

InChI Key NEBPTMCRLHKPOB-UHFFFAOYSA-N
Smiles N#CC(c1ccccc1)c1ccccc1
InChI
InChI=1S/C14H11N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11N1
Molecular Weight 193.09
AlogP 3.34
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 86-29-3
NORMAN SUSDAT
FDA SRS QK4W106TKU
PubChem 6837
ChemSpider 6576.0