Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068249

Structure

InChI Key PQKKXHAZEZTNFG-UHFFFAOYSA-N
Smiles Cc1cc2c(oc(n2)c2ccc(/C=C/c3ccc(cc3)c3ccccc3)cc2)c(C)c1
InChI
InChI=1S/C29H23NO/c1-20-18-21(2)28-27(19-20)30-29(31-28)26-16-12-23(13-17-26)9-8-22-10-14-25(15-11-22)24-6-4-3-5-7-24/h3-19H,1-2H3/b9-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H23N1O1
Molecular Weight 401.18
AlogP 7.95
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.03
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 40704-04-9
NORMAN SUSDAT
PubChem 170413
ChemSpider 4945768.0