Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1069112

Structure

InChI Key AWFZMEBVAIDNSS-UHFFFAOYSA-N
Smiles CNc1ccc(NCCCO)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C18H18N2O3/c1-19-13-7-8-14(20-9-4-10-21)16-15(13)17(22)11-5-2-3-6-12(11)18(16)23/h2-3,5-8,19-21H,4,9-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N2O3
Molecular Weight 310.13
AlogP 2.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 78.43
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 56504-94-0
NORMAN SUSDAT
PubChem 91894
ChemSpider 82976.0