Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LB0T3NEB48
EPA CompTox DTXSID00205013

Structure

InChI Key UMSWVMUFXHQAPJ-UHFFFAOYSA-N
Smiles CC(C)C(=O)c1c(C)[nH]c(c1N)c2ccccc2
InChI
InChI=1S/C15H18N2O/c1-9(2)15(18)12-10(3)17-14(13(12)16)11-7-5-4-6-8-11/h4-9,17H,16H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H18N2O1
Molecular Weight 242.14
AlogP 3.41
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 58.88
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 56463-68-4
NORMAN SUSDAT
FDA SRS LB0T3NEB48