Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4065109

Structure

InChI Key DKKYOQYISDAQER-UHFFFAOYSA-N
Smiles Nc1cc(Oc2cc(Oc3cc(N)ccc3)ccc2)ccc1
InChI
InChI=1S/C18H16N2O2/c19-13-4-1-6-15(10-13)21-17-8-3-9-18(12-17)22-16-7-2-5-14(20)11-16/h1-12H,19-20H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N2O2
Molecular Weight 292.12
AlogP 4.44
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 70.5
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 10526-07-5
NORMAN SUSDAT
PubChem 66342
ChemSpider 59720.0