Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4W53PAY9CQ
EPA CompTox DTXSID60960318

Structure

InChI Key JSQLPIGKVBUMBF-UHFFFAOYSA-N
Smiles O=C(OC)C(C1=CC=C(N)C=C1)C
InChI
InChI=1/C10H13NO2/c1-7(10(12)13-2)8-3-5-9(11)6-4-8/h3-7H,11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13NO2
Molecular Weight 179.09
AlogP 1.55
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 52.32
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 39718-97-3
NORMAN SUSDAT
FDA SRS 4W53PAY9CQ
PubChem 3016109