Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BY92T4GBX5
EPA CompTox DTXSID80208289

Structure

InChI Key JFXDIXYFXDOZIT-UHFFFAOYSA-N
Smiles CNc1ccc(OC)cc1
InChI
InChI=1S/C8H11NO/c1-9-7-3-5-8(10-2)6-4-7/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 5961-59-1
NORMAN SUSDAT
FDA SRS BY92T4GBX5
PubChem 22250
ChemSpider 20889.0