Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5SZ69PBV5B
EPA CompTox DTXSID1046970

Structure

InChI Key LAKWINYVWJPHQW-UHFFFAOYSA-N
Smiles CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C(C2=O)C=C(C=C3)O
InChI
InChI=1S/C20H21NO3/c1-11(2)14-6-5-7-15(12(3)4)18(14)21-19(23)16-9-8-13(22)10-17(16)20(21)24/h5-12,22H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21N1O3
Molecular Weight 323.15
AlogP 4.44
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 57.61
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 105624-86-0
NORMAN SUSDAT
FDA SRS 5SZ69PBV5B
PubChem 11723708
ChemSpider 9898424.0