Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DB2TUJ3PPD
EPA CompTox DTXSID10173239

Structure

InChI Key KDQDRZOROIKCCP-UHFFFAOYSA-N
Smiles CCOC(=O)c1cn(CC)c2nc(OC)ncc2c1=O
InChI
InChI=1S/C13H15N3O4/c1-4-16-7-9(12(18)20-5-2)10(17)8-6-14-13(19-3)15-11(8)16/h6-7H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15N3O4
Molecular Weight 277.11
AlogP 1.0
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 83.31
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 19572-10-2
NORMAN SUSDAT
FDA SRS DB2TUJ3PPD
PubChem 88152
ChemSpider 79525.0