Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0RO0SEU9AY
EPA CompTox DTXSID80236522

Structure

InChI Key IPKWRNBXKKDNJA-UHFFFAOYSA-N
Smiles CCOC(=O)c1nn2C(=O)N(CC)c3ccc(C)cc3c2n1
InChI
InChI=1S/C15H16N4O3/c1-4-18-11-7-6-9(3)8-10(11)13-16-12(14(20)22-5-2)17-19(13)15(18)21/h6-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N4O3
Molecular Weight 300.12
AlogP 1.55
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 3.0
Polar Surface Area 78.49
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 87611-28-7
NORMAN SUSDAT
FDA SRS 0RO0SEU9AY