Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7067950

Structure

InChI Key BHEDXNLFJIFQFR-UHFFFAOYSA-N
Smiles Nc1cccc2c1C(=O)c1cccc(Nc3ccc(N)c4c3C(=O)c3c(cccc3)C4=O)c1C2=O
InChI
InChI=1S/C28H17N3O4/c29-17-9-3-7-15-21(17)27(34)16-8-4-10-19(22(16)28(15)35)31-20-12-11-18(30)23-24(20)26(33)14-6-2-1-5-13(14)25(23)32/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 35940-77-3
NORMAN SUSDAT
PubChem 5486510
ChemSpider 4588946.0