Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UU9Z7MT83T
EPA CompTox DTXSID60241679

Structure

InChI Key VIMRHNNRKUWOIZ-UHFFFAOYSA-N
Smiles ON=C1CCN(Cc2ccccc2)CC1
InChI
InChI=1S/C12H16N2O/c15-13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,15H,6-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16N2O1
Molecular Weight 204.13
AlogP 2.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 35.83
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 949-69-9
NORMAN SUSDAT
FDA SRS UU9Z7MT83T
PubChem 70365
ChemSpider 63546.0