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

Structure

InChI Key HPGLJHGYYVLNTR-UHFFFAOYSA-N
Smiles Cc1ccc(Nc2ccc(Nc3ccccc3C)cc2)cc1
InChI
InChI=1S/C20H20N2/c1-15-7-9-17(10-8-15)21-18-11-13-19(14-12-18)22-20-6-4-3-5-16(20)2/h3-14,21-22H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N2
Molecular Weight 288.16
AlogP 5.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 24.06
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 27417-40-9
NORMAN SUSDAT