Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BQT642LWE1
EPA CompTox DTXSID8063044

Structure

InChI Key HOZRMSVNIKYCMB-UHFFFAOYSA-N
Smiles COc1ccc(OC)c(NC(C)=O)c1
InChI
InChI=1S/C10H13NO3/c1-7(12)11-9-6-8(13-2)4-5-10(9)14-3/h4-6H,1-3H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O3
Molecular Weight 195.09
AlogP 2.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 51.05
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 3467-59-2
NORMAN SUSDAT
FDA SRS BQT642LWE1
PubChem 77015
ChemSpider 69461.0