Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7066645

Structure

InChI Key NZKTVPCPQIEVQT-HNENSFHCSA-N
Smiles Nc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO
InChI
InChI=1S/C16H20N4O2/c17-13-1-3-14(4-2-13)18-19-15-5-7-16(8-6-15)20(9-11-21)10-12-22/h1-8,21-22H,9-12,17H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20N4O2
Molecular Weight 300.16
AlogP 2.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 94.44
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 20721-50-0
NORMAN SUSDAT
ChemSpider 80006.0