Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50177357

Structure

InChI Key PSCXCIPPRCFAAO-UHFFFAOYSA-N
Smiles COC(=O)c1cc(N)ccc1OC
InChI
InChI=1S/C9H11NO3/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5H,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O3
Molecular Weight 181.07
AlogP 1.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 61.55
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 22802-67-1
NORMAN SUSDAT
PubChem 89843
ChemSpider 81096.0