Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3072038

Structure

InChI Key YIKSGDFROXRTNK-UHFFFAOYSA-N
Smiles CN1c2ccccc2C(C)(C)/C/1=CN=Nc1ccc(Nc2ccccc2)cc1
InChI
InChI=1S/C24H24N4/c1-24(2)21-11-7-8-12-22(21)28(3)23(24)17-25-27-20-15-13-19(14-16-20)26-18-9-5-4-6-10-18/h4-17,26H,1-3H3/b23-17+,27-25+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24N4
Molecular Weight 368.2
AlogP 6.78
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 39.99
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 70198-16-2
NORMAN SUSDAT
PubChem 112377
ChemSpider 2299290.0