Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70181911

Structure

InChI Key YUPQMVSYNJQULF-UHFFFAOYSA-N
Smiles COC(=O)c1c(OC)cc(N)cc1
InChI
InChI=1S/C9H11NO3/c1-12-8-5-6(10)3-4-7(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 27492-84-8
NORMAN SUSDAT
PubChem 168705
ChemSpider 147573.0