Structure

InChI Key AUYYCJSJGJYCDS-LBPRGKRZSA-N
Smiles N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChI
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12I3NO4
Molecular Weight 650.98
AlogP 3.95
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 92.78
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Related Entries

Cross References

Resources Reference
ChEBI 18258
ChEMBL CHEMBL1544
DrugBank DB00279
DrugCentral 1585
FDA SRS 06LU7C9H1V
Human Metabolome Database HMDB0000265
Guide to Pharmacology 2634
KEGG C02465
PDB T3
PharmGKB PA164778866
PubChem 5920
SureChEMBL SCHEMBL8300
ZINC ZINC000003830999