Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9067855

Structure

InChI Key JFWRJKSJBUGSLG-UHFFFAOYSA-N
Smiles Nc1cccc2c1C(=O)c1cccc(Nc3cccc4c3C(=O)c3c(c(N)ccc3)C4=O)c1C2=O
InChI
InChI=1S/C28H17N3O4/c29-17-9-1-5-13-21(17)25(32)15-7-3-11-19(23(15)27(13)34)31-20-12-4-8-16-24(20)28(35)14-6-2-10-18(30)22(14)26(16)33/h1-12,31H,29-30H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H17N3O4
Molecular Weight 459.12
AlogP 4.15
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 132.35
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 34560-30-0
NORMAN SUSDAT
PubChem 118701
ChemSpider 106075.0