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

Structure

InChI Key WSODZNOMMOAGJD-UHFFFAOYSA-N
Smiles O=C(O)C1=CC=C(C=C1)N2N=C(C(=CC3=C(O)N(N=C3C)C4=CC=C(C=C4)C(=O)O)C2=O)C
InChI
InChI=1/C23H18N4O6/c1-12-18(20(28)26(24-12)16-7-3-14(4-8-16)22(30)31)11-19-13(2)25-27(21(19)29)17-9-5-15(6-10-17)23(32)33/h3-11,28H,1-2H3,(H,30,31)(H,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H18N4O6
Molecular Weight 446.12
AlogP 3.09
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 145.32
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 64137-48-0
NORMAN SUSDAT