Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 634MC97D37
EPA CompTox DTXSID9036488

Structure

InChI Key UJRDRFZCRQNLJM-UHFFFAOYSA-N
Smiles COC(=O)CCC1=CC(=C(O)C(=C1)N1N=C2C=CC=CC2=N1)C(C)(C)C
InChI
InChI=1S/C20H23N3O3/c1-20(2,3)14-11-13(9-10-18(24)26-4)12-17(19(14)25)23-21-15-7-5-6-8-16(15)22-23/h5-8,11-12,25H,9-10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23N3O3
Molecular Weight 353.17
AlogP 3.53
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 77.24
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 84268-33-7
NORMAN SUSDAT
FDA SRS 634MC97D37
PubChem 93481
ChemSpider 84385.0