Molecule

ID:79811

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClIO₄P
Molecular Mass
430.602911
Exact Mass
429.95977133
Charge
0
InChI
InChI=1S/C13H17ClIO4P/c1-3-18-20(17,19-4-2)13(16)9-12(14)10-5-7-11(15)8-6-10/h5-9,13,16H,3-4H2,1-2H3
InChIKey
LTFQFUGZYGHVLV-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(C(/C=C(/c1ccc(cc1)I)\Cl)O)OCC
Isomeric Smiles
P(=O)(C(/C=C(/c1ccc(cc1)I)\Cl)O)(OCC)OCC
Calculated Properties
JChem
Polarizability
35.480396
Polar Surface Area
55.76
Rotatable Bonds
7
Lipinski's Rule of Five
true
Acid pKa
11.968207
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4066246
LogD (pH = 7.4)
3.4066129
Log P
3.4066248
Molar Refractivity
90.1444
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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