Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D17XV7GP1Q
EPA CompTox DTXSID1068693

Structure

InChI Key DDCBPJKVWMBNCC-UHFFFAOYSA-N
Smiles CCOc1cc(N)c(OCC)cc1N1CCOCC1
InChI
InChI=1S/C14H22N2O3/c1-3-18-13-10-12(16-5-7-17-8-6-16)14(19-4-2)9-11(13)15/h9-10H,3-8,15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22N2O3
Molecular Weight 266.16
AlogP 1.9
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 56.95
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 51963-82-7
NORMAN SUSDAT
FDA SRS D17XV7GP1Q
PubChem 98599
ChemSpider 89044.0