Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6069531

Structure

InChI Key CHZDPBVCBBQQRP-UHFFFAOYSA-N
Smiles Cc1nc2c(o1)ccc(c2)c1ccccc1
InChI
InChI=1S/C14H11NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11N1O1
Molecular Weight 209.08
AlogP 3.8
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.03
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 61931-68-8
NORMAN SUSDAT
PubChem 112786
ChemSpider 101088.0