Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 32GP9DAG6S
EPA CompTox DTXSID60168079

Structure

InChI Key YVTLJQCBKZMKOJ-UHFFFAOYSA-N
Smiles CCOC(=O)Oc1ccc(cc1)c1cc(N)c2C(=O)c3c(c(N)ccc3O)C(=O)c2c1O
InChI
InChI=1S/C23H18N2O7/c1-2-31-23(30)32-11-5-3-10(4-6-11)12-9-14(25)17-19(20(12)27)22(29)16-13(24)7-8-15(26)18(16)21(17)28/h3-9,26-27H,2,24-25H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H18N2O7
Molecular Weight 434.11
AlogP 3.24
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 162.17
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 16618-09-0
NORMAN SUSDAT
FDA SRS 32GP9DAG6S
PubChem 85516
ChemSpider 77126.0