Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80162337

Structure

InChI Key ZFMZSZMUFWRAOG-UHFFFAOYSA-N
Smiles CNc1cc(OC)ccc1
InChI
InChI=1S/C8H11NO/c1-9-7-4-3-5-8(6-7)10-2/h3-6,9H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11N1O1
Molecular Weight 137.08
AlogP 1.74
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 21.26
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 14318-66-2
NORMAN SUSDAT
PubChem 84349
ChemSpider 76091.0