Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90974761

Structure

InChI Key LYFZXIXVTGAHSZ-UHFFFAOYSA-N
Smiles O=C(O)C=1C=C(N)C(N)=CC1OC
InChI
InChI=1/C8H10N2O3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,9-10H2,1H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N2O3
Molecular Weight 182.07
AlogP 0.56
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 98.57
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 59338-91-9
NORMAN SUSDAT
PubChem 101017