Molecule
ID:99044
General Information
Molecular Formula
C₇HF₁₃O₃
Molecular Mass
380.0602816
Exact Mass
379.97181075
Charge
0
InChI
InChI=1S/C7HF13O3/c8-2(9,1(21)22)3(10,11)7(19,20)23-4(12,5(13,14)15)6(16,17)18/h(H,21,22)
InChIKey
HFUCGDPRBKRBFR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F
Isomeric Smiles
O(C(C(C(C(=O)O)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
-2.3094943
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1674968
LogD (pH = 7.4)
1.1674744
Log P
4.696942
Molar Refractivity
39.8052
Polarizability
15.630611
Polar Surface Area
46.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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