Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VN4G7224S9
EPA CompTox DTXSID1063304

Structure

InChI Key IJCLOOKYCQWSJA-UHFFFAOYSA-N
Smiles Nc1cc2c(cc1)cc(c(=O)o2)c1ccccc1
InChI
InChI=1S/C15H11NO2/c16-12-7-6-11-8-13(10-4-2-1-3-5-10)15(17)18-14(11)9-12/h1-9H,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11N1O2
Molecular Weight 237.08
AlogP 3.04
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 56.23
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 4108-61-6
NORMAN SUSDAT
FDA SRS VN4G7224S9
PubChem 77751
ChemSpider 70150.0