Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8066391

Structure

InChI Key JBUBYUZDOUATKW-UHFFFAOYSA-N
Smiles Nc1c(Oc2ccc(O)cc2)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C20H13NO5/c21-18-15(26-11-7-5-10(22)6-8-11)9-14(23)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,22-23H,21H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13N1O5
Molecular Weight 347.08
AlogP 3.25
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 109.85
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 18622-13-4
NORMAN SUSDAT
PubChem 87728
ChemSpider 79146.0