Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60886443

Structure

InChI Key BDPUFQZQVPHSCM-UHFFFAOYSA-N
Smiles O=C1N(N=C(C)C1N=NC2=CC=C(OC)C=C2OC)C=3C=CC=CC3
InChI
InChI=1/C18H18N4O3/c1-12-17(18(23)22(21-12)13-7-5-4-6-8-13)20-19-15-10-9-14(24-2)11-16(15)25-3/h4-11,17H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N4O3
Molecular Weight 338.14
AlogP 3.58
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 75.85
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 61550-72-9
NORMAN SUSDAT
PubChem 108554