Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0070572

Structure

InChI Key LUYYUZYWBTWOFO-UHFFFAOYSA-N
Smiles OCCCNc1ccc(NCCCO)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C20H22N2O4/c23-11-3-9-21-15-7-8-16(22-10-4-12-24)18-17(15)19(25)13-5-1-2-6-14(13)20(18)26/h1-2,5-8,21-24H,3-4,9-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N2O4
Molecular Weight 354.16
AlogP 2.05
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 98.66
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 67701-36-4
NORMAN SUSDAT
PubChem 105567
ChemSpider 95192.0