Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0WR3W8GN52
EPA CompTox DTXSID0062719

Structure

InChI Key HLJIIZLYKMQFSS-UHFFFAOYSA-N
Smiles OCCNc1c2ccccc2ccc1
InChI
InChI=1S/C12H13NO/c14-9-8-13-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13-14H,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13N1O1
Molecular Weight 187.1
AlogP 2.24
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 32.26
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2933-59-7
NORMAN SUSDAT
FDA SRS 0WR3W8GN52
PubChem 76237
ChemSpider 68717.0