Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MFZ4UM4JAH
EPA CompTox DTXSID60209451

Structure

InChI Key JWTDUUYINZWIBA-UHFFFAOYSA-N
Smiles C=CCOc1nc(OCC=C)nc(Nc2ccc(Nc3ccccc3)cc2)n1
InChI
InChI=1S/C21H21N5O2/c1-3-14-27-20-24-19(25-21(26-20)28-15-4-2)23-18-12-10-17(11-13-18)22-16-8-6-5-7-9-16/h3-13,22H,1-2,14-15H2,(H,23,24,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N5O2
Molecular Weight 375.17
AlogP 4.49
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 81.19
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 60640-92-8
NORMAN SUSDAT
FDA SRS MFZ4UM4JAH
PubChem 108981
ChemSpider 98004.0