Molecule

ID:3817

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀F₄O₆P₂
Molecular Mass
470.2889348
Exact Mass
470.0671245
Charge
0
InChI
InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)
InChIKey
SRHSAABKYJDBDV-UHFFFAOYSA-N
Canonic Smiles
FC(P(=O)(O)O)(c1ccc(cc1)CCCCc1ccc(cc1)C(P(=O)(O)O)(F)F)F
Isomeric Smiles
C(CCCc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccc(C(F)(F)P(=O)(O)O)cc1
Calculated Properties
JChem
Acid pKa
0.19007061
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.6597107
LogD (pH = 7.4)
-1.5439868
Log P
3.970146
Molar Refractivity
103.042
Polarizability
38.571964
Polar Surface Area
115.06
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.73
LOG S
-3.79
Solubility (Water)
7.69e-02 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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