Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0043844

Structure

InChI Key WVYMEHMNEMRCEL-SFVWPUANSA-N
Smiles CC1=CC(C=CC1=N)=C(c1ccc(N)cc1)c1ccc(N)cc1
InChI
InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,21H,22-23H2,1H3/b20-14-,21-17?

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N3
Molecular Weight 301.16
AlogP 4.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 75.89
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 3248-93-9
NORMAN SUSDAT
PubChem 12448
ChemSpider 10618802.0