Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30167054

Structure

InChI Key ULYVKQSCHAJLQG-UHFFFAOYSA-N
Smiles COc1cc2c([nH]c3c2cc2c(C)nccc2c3C)cc1
InChI
InChI=1S/C18H16N2O/c1-10-13-6-7-19-11(2)14(13)9-16-15-8-12(21-3)4-5-17(15)20-18(10)16/h4-9,20H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N2O1
Molecular Weight 276.13
AlogP 4.49
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.91
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 16101-08-9
NORMAN SUSDAT
PubChem 5483786
ChemSpider 4588274.0