Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 73OFA861WY
EPA CompTox DTXSID8034669

Structure

InChI Key VPRAQYXPZIFIOH-UHFFFAOYSA-N
Smiles O=C(OCN1C(=O)CN(C1=O)CC#C)C2C(C=C(/C)C)C2(C)C
InChI
InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22N2O4
Molecular Weight 318.16
AlogP 1.62
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 66.92
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 72963-72-5
NORMAN SUSDAT
FDA SRS 73OFA861WY
PubChem 123622
ChemSpider 110211.0