BENZOYL CHLORIDE, 3-[[[2,3-BIS(ACETYLOXY)PROPYL]AMINO]CARBONYL]-2,4,6-TRIIODO-5-[(2-METHOXYACETYL)AMINO]-

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

Structure

InChI Key XQIOTXLQVLNJHR-UHFFFAOYSA-N
Smiles COCC(=O)Nc1c(I)c(C(Cl)=O)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I
InChI
InChI=1S/C18H18ClI3N2O8/c1-7(25)31-5-9(32-8(2)26)4-23-18(29)12-13(20)11(17(19)28)14(21)16(15(12)22)24-10(27)6-30-3/h9H,4-6H2,1-3H3,(H,23,29)(H,24,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18Cl1I3N2O8
Molecular Weight 805.79
AlogP 3.91
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 144.08
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 150928-21-5
NORMAN SUSDAT
PubChem 23186519
ChemSpider 16232526.0
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