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

Structure

InChI Key VXFAMJGPMZADFW-UHFFFAOYSA-N
Smiles O=C(O)C1=NN(C(=O)C1=CC=CC=CC2=C(O)N(N=C2C(=O)O)C=3C=CC=CC3)C=4C=CC=CC4
InChI
InChI=1/C25H18N4O6/c30-22-18(20(24(32)33)26-28(22)16-10-4-1-5-11-16)14-8-3-9-15-19-21(25(34)35)27-29(23(19)31)17-12-6-2-7-13-17/h1-15,30H,(H,32,33)(H,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H18N4O6
Molecular Weight 470.12
AlogP 3.26
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 145.32
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 32425-60-8
NORMAN SUSDAT