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

Structure

InChI Key QVDWKLDUBSJEOG-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(OC)c(N)c1
InChI
InChI=1S/C9H11NO3/c1-12-8-4-3-6(5-7(8)10)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 24812-90-6
NORMAN SUSDAT