Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S1VP75HP3Y
EPA CompTox DTXSID80179026

Structure

InChI Key ROEOVWIEALGNLM-UHFFFAOYSA-N
Smiles [nH]1c2c(cccc2)c2c1cc1ccccc1c2
InChI
InChI=1S/C16H11N/c1-2-6-12-10-16-14(9-11(12)5-1)13-7-3-4-8-15(13)17-16/h1-10,17H

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H11N1
Molecular Weight 217.09
AlogP 4.47
Hydrogen Bond Donor 1.0
Polar Surface Area 15.79
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 243-28-7
NORMAN SUSDAT
FDA SRS S1VP75HP3Y
PubChem 9202
ChemSpider 8841.0