Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30146001

Structure

InChI Key TWWSZCBSGNBEKE-UHFFFAOYSA-N
Smiles C(Nc1ccc(NCc2ccccc2)cc1)c1ccccc1
InChI
InChI=1S/C20H20N2/c1-3-7-17(8-4-1)15-21-19-11-13-20(14-12-19)22-16-18-9-5-2-6-10-18/h1-14,21-22H,15-16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N2
Molecular Weight 288.16
AlogP 4.91
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 24.06
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 10368-25-9
NORMAN SUSDAT
PubChem 82590
ChemSpider 74532.0