Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 699725286I
EPA CompTox DTXSID50191295

Structure

InChI Key ALIOEEFZPKWPAV-UHFFFAOYSA-N
Smiles CN1CCC(=C2c3c(Oc4c2cccn4)cccc3)CC1
InChI
InChI=1S/C18H18N2O/c1-20-11-8-13(9-12-20)17-14-5-2-3-7-16(14)21-18-15(17)6-4-10-19-18/h2-7,10H,8-9,11-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N2O1
Molecular Weight 278.14
AlogP 3.71
Hydrogen Bond Acceptor 3.0
Polar Surface Area 25.36
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 37855-92-8
NORMAN SUSDAT
FDA SRS 699725286I
PubChem 38298
ChemSpider 35101.0