Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60198654

Structure

InChI Key XDAGZUGDGORLMZ-UHFFFAOYSA-N
Smiles Cl.O=C1CN(CC=2C=CC=CC2)CCC1.O
InChI
InChI=1/C12H15NO.ClH.H2O/c14-12-7-4-8-13(10-12)9-11-5-2-1-3-6-11;;/h1-3,5-6H,4,7-10H2;1H;1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15NO
Molecular Weight 243.1
AlogP 1.45
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 51.81
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 50606-58-1
NORMAN SUSDAT
PubChem 2760896