Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90207086

Structure

InChI Key IGPNWOMDIBWEAT-UHFFFAOYSA-N
Smiles Cc1c2ccc3c(c2no1)C(=O)c1c(cccc1)C3=O
InChI
InChI=1S/C16H9NO3/c1-8-9-6-7-12-13(14(9)17-20-8)16(19)11-5-3-2-4-10(11)15(12)18/h2-7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H9N1O3
Molecular Weight 263.06
AlogP 2.91
Hydrogen Bond Acceptor 4.0
Polar Surface Area 60.17
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 58369-03-2
NORMAN SUSDAT
PubChem 94030
ChemSpider 84861.0