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

Structure

InChI Key FFGUZBXMSRYUGW-UHFFFAOYSA-N
Smiles N#CC=1C(=O)N(C(O)=C(N=NC2=CC=CC(OC(=O)OCC=3C=CC=CC3)=C2)C1C)CCCOC
InChI
InChI=1/C25H24N4O6/c1-17-21(15-26)23(30)29(12-7-13-33-2)24(31)22(17)28-27-19-10-6-11-20(14-19)35-25(32)34-16-18-8-4-3-5-9-18/h3-6,8-11,14,31H,7,12-13,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24N4O6
Molecular Weight 476.17
AlogP 4.9
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 135.5
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 59572-08-6
NORMAN SUSDAT