Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068781

Structure

InChI Key KURKYSBFMTWTAP-UHFFFAOYSA-N
Smiles Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)c1nnc(o1)c1ccc(cc1)c1nnc(o1)c1c(N)c2c(cc1)C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C38H20N6O6/c39-29-25(15-13-23-27(29)33(47)21-7-3-1-5-19(21)31(23)45)37-43-41-35(49-37)17-9-11-18(12-10-17)36-42-44-38(50-36)26-16-14-24-28(30(26)40)34(48)22-8-4-2-6-20(22)32(24)46/h1-16H,39-40H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H20N6O6
Molecular Weight 656.14
AlogP 5.84
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 198.16
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 52671-38-2
NORMAN SUSDAT
PubChem 104283
ChemSpider 93431.0