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

Structure

InChI Key ZFZFGCCLWQMEDV-UHFFFAOYSA-N
Smiles [Mn++].N1C2=C3C=CC=CC3=C1NC1=C3C=CC=CC3=C(NC3=C4C=CC=CC4=C(N3)NC3=C4C=CC=CC4=C(N2)[N-]3)[N-]1
InChI
InChI=1S/C32H24N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16,33-40H

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H24N8
Molecular Weight 520.21
AlogP 8.9
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 8.0
Polar Surface Area 111.28
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 14325-24-7
NORMAN SUSDAT