Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key PWUWUKQPSOGOPL-UHFFFAOYSA-N
Smiles COC(=O)C1C2CC(C=C2)N1C(C)c1ccccc1
InChI
InChI=1S/C16H19NO2/c1-11(12-6-4-3-5-7-12)17-14-9-8-13(10-14)15(17)16(18)19-2/h3-9,11,13-15H,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N1O2
Molecular Weight 257.14
AlogP 2.55
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 29.54
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 130194-96-6
NORMAN SUSDAT
PubChem 374576
ChemSpider 332305.0