Molecule

ID:5293

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅F₂O₆P
Molecular Mass
324.2144674
Exact Mass
324.05743127
Charge
0
InChI
InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1
InChIKey
NMMWBGNJJMNAIJ-QJPTWQEYSA-N
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)c1cc(C)c(cc1F)F
Isomeric Smiles
P(=O)(O)(O)OC[C@H]1O[C@H](C[C@@H]1O)c1c(cc(c(C)c1)F)F
Calculated Properties
JChem
Acid pKa
1.2363636
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.2279642
LogD (pH = 7.4)
-2.308485
Log P
1.2118138
Molar Refractivity
68.4636
Polarizability
26.564936
Polar Surface Area
96.22
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.25
LOG S
-2.19
Solubility (Water)
2.10e+00 g/l
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
References
Bioactivity
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