Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068051

Structure

InChI Key CXNNRNMUZUHBDI-UHFFFAOYSA-N
Smiles N#Cc1ccc(/C=C/c2cc3c(o2)cccc3)cc1
InChI
InChI=1S/C17H11NO/c18-12-14-7-5-13(6-8-14)9-10-16-11-15-3-1-2-4-17(15)19-16/h1-11H/b10-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H11N1O1
Molecular Weight 245.08
AlogP 4.47
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 36.93
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 37780-79-3
NORMAN SUSDAT
PubChem 169964
ChemSpider 21230105.0