Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DNK8V9C32D
EPA CompTox DTXSID90240610

Structure

InChI Key MYYKTKYFWDMXSC-UHFFFAOYSA-N
Smiles COC(=O)Nc1c2C(=O)c3c(N)ccc(O)c3C(=O)c2c(Nc2ccc(Oc3ccccc3)cc2)cc1
InChI
InChI=1S/C28H21N3O6/c1-36-28(35)31-20-13-12-19(30-15-7-9-17(10-8-15)37-16-5-3-2-4-6-16)23-24(20)26(33)22-18(29)11-14-21(32)25(22)27(23)34/h2-14,30,32H,29H2,1H3,(H,31,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H21N3O6
Molecular Weight 495.14
AlogP 5.48
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 143.47
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 94109-29-2
NORMAN SUSDAT
FDA SRS DNK8V9C32D
PubChem 3023597
ChemSpider 2289745.0