Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60974758

Structure

InChI Key SUSCULWPEGQASI-UHFFFAOYSA-N
Smiles O=C(OC)C=1C=C(N)C(N)=CC1OC
InChI
InChI=1/C9H12N2O3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,10-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12N2O3
Molecular Weight 196.08
AlogP 0.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 87.57
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 59338-85-1
NORMAN SUSDAT
PubChem 101014