Molecule

ID:79734

General Information
Structure
Molecular Formula
C₁₁H₁₃BrClO₄P
Molecular Mass
355.549281
Exact Mass
353.94233521
Charge
0
InChI
InChI=1S/C11H13BrClO4P/c1-16-18(15,17-2)11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7,11,14H,1-2H3
InChIKey
ZMMXPZIFOLWFSX-UHFFFAOYSA-N
Canonic Smiles
COP(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)OC
Isomeric Smiles
P(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)(OC)OC
Calculated Properties
JChem
Acid pKa
11.968604
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5928066
LogD (pH = 7.4)
2.5927951
Log P
2.5928068
Molar Refractivity
74.9075
Polarizability
29.51252
Polar Surface Area
55.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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