Molecule
ID:99243
General Information
Molecular Formula
C₈H₅F₁₁O₃
Molecular Mass
358.1059352
Exact Mass
358.00630444
Charge
0
InChI
InChI=1S/C8H5F11O3/c9-4(6(12,13)14,2-1-3(20)21)22-8(18,19)5(10,11)7(15,16)17/h1-2H2,(H,20,21)
InChIKey
PBCSXNBWNQQSMF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
Isomeric Smiles
O(C(F)(C(F)(F)C(F)(F)F)F)C(C(F)(F)F)(CCC(=O)O)F
Calculated Properties
JChem
Acid pKa
0.6805343
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.48113975
LogD (pH = 7.4)
0.45970562
Log P
3.988893
Molar Refractivity
44.5518
Polarizability
16.895046
Polar Surface Area
46.53
Rotatable Bonds
8
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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