Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8073394

Structure

InChI Key OXLITIGRBOEDEZ-UHFFFAOYSA-N
Smiles c1cc(ccc1c2cc(c3c(c2N)C(=O)c4c(ccc(c4C3=O)N)O)O)O
InChI
InChI=1S/C20H14N2O5/c21-11-5-6-12(24)15-14(11)19(26)16-13(25)7-10(18(22)17(16)20(15)27)8-1-3-9(23)4-2-8/h1-7,23-25H,21-22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14N2O5
Molecular Weight 362.09
AlogP 2.41
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 146.87
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 12222-75-2
NORMAN SUSDAT
PubChem 83683
ChemSpider 75506.0