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

Structure

InChI Key APJGETPRJOQUPF-UHFFFAOYSA-N
Smiles N#CC=1C(=O)N(C(=O)C(=NC2=CC=C(C=C2)N(CCO)CCO)C1C)CC
InChI
InChI=1/C19H22N4O4/c1-3-23-18(26)16(12-20)13(2)17(19(23)27)21-14-4-6-15(7-5-14)22(8-10-24)9-11-25/h4-7,24-25H,3,8-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N4O4
Molecular Weight 370.16
AlogP 0.78
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 117.23
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 71093-01-1
NORMAN SUSDAT
PubChem 3018072