Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20884945

Structure

InChI Key JBMWOJWZSMCBJJ-UHFFFAOYSA-N
Smiles O=C(OCC)C1=CC=C(N=NC2C(=O)N(N=C2C)C=3C=CC=CC3)C=C1
InChI
InChI=1/C19H18N4O3/c1-3-26-19(25)14-9-11-15(12-10-14)20-21-17-13(2)22-23(18(17)24)16-7-5-4-6-8-16/h4-12,17H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H18N4O3
Molecular Weight 350.14
AlogP 3.74
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 83.69
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 16926-70-8
NORMAN SUSDAT
PubChem 28148