Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 33QH544GRX
EPA CompTox DTXSID70371613

Structure

InChI Key ZHIPSMIKSRYZFV-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(N)c(C)c1
InChI
InChI=1S/C9H11NO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O2
Molecular Weight 165.08
AlogP 1.36
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.32
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 18595-14-7
NORMAN SUSDAT
FDA SRS 33QH544GRX