Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII UHG5D2FX2P
EPA CompTox DTXSID2065094

Structure

InChI Key BQWKRBMMHCSQOJ-UHFFFAOYSA-N
Smiles Cl.OC=1C(=CC(N)=C(C1C)C)C
InChI
InChI=1/C9H13NO.ClH/c1-5-4-8(10)6(2)7(3)9(5)11;/h4,11H,10H2,1-3H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13NO
Molecular Weight 187.08
AlogP 2.32
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 46.25
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 10486-47-2
NORMAN SUSDAT
FDA SRS UHG5D2FX2P
PubChem 82666