Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068771

Structure

InChI Key HFLBGLHPZPFPAU-UHFFFAOYSA-N
Smiles Nc1c(ccc2c1C(=O)c1c(cccc1)C2=O)c1nnc(o1)c1c(N)c2c(cc1)C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H16N4O5
Molecular Weight 512.11
AlogP 4.12
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 159.24
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 52591-25-0
NORMAN SUSDAT
PubChem 104246
ChemSpider 71143.0