Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y3FJ2C4H75

Structure

InChI Key POVFCWQCRHXYAB-UHFFFAOYSA-N
Smiles [O-][N+](=O)OCCN1COc2ccccc2C1=O
InChI
InChI=1S/C10H10N2O5/c13-10-8-3-1-2-4-9(8)16-7-11(10)5-6-17-12(14)15/h1-4H,5-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N2O5
Molecular Weight 238.06
AlogP 0.69
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 81.91
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 143248-63-9
NORMAN SUSDAT
FDA SRS Y3FJ2C4H75