Molecule

ID:79735

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrClO₄P
Molecular Mass
383.602441
Exact Mass
381.97363533
Charge
0
InChI
InChI=1S/C13H17BrClO4P/c1-3-18-20(17,19-4-2)13(16)9-12(15)10-5-7-11(14)8-6-10/h5-9,13,16H,3-4H2,1-2H3
InChIKey
NDYNANDUTQNCTO-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)OCC
Isomeric Smiles
P(=O)(C(/C=C(/c1ccc(cc1)Br)\Cl)O)(OCC)OCC
Calculated Properties
JChem
Acid pKa
11.968206
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2923748
LogD (pH = 7.4)
3.2923632
Log P
3.2923748
Molar Refractivity
84.4047
Polarizability
33.127697
Polar Surface Area
55.76
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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