Molecule

ID:2853

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₄O₆P₂
Molecular Mass
388.1453348
Exact Mass
387.98887418
Charge
0
InChI
InChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)
InChIKey
VHKBLEYUHBIBNR-UHFFFAOYSA-N
Canonic Smiles
FC(P(=O)(O)O)(c1ccc2c(c1)cc(cc2)C(P(=O)(O)O)(F)F)F
Isomeric Smiles
C(c1ccc2ccc(cc2c1)C(F)(F)P(=O)(O)O)(F)(F)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.19006427
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.9967523
LogD (pH = 7.4)
-3.8810353
Log P
1.6331047
Molar Refractivity
75.952
Polarizability
29.40939
Polar Surface Area
115.06
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.85
LOG S
-2.67
Solubility (Water)
8.28e-01 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
Molecule Details
References
Bioactivity
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