Molecule

ID:9118

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₉O₃
Molecular Mass
348.1622888
Exact Mass
348.04079813
Charge
0
InChI
InChI=1S/C10H9F9O3/c1-2-6(21)22-4-5(20)3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2,5,20H,1,3-4H2
InChIKey
MMZXPRQMECEMRJ-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)OCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
Isomeric Smiles
O=C(C=C)OCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
Calculated Properties
JChem
Acid pKa
14.232141
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6091673
LogD (pH = 7.4)
3.609167
Log P
3.6091673
Molar Refractivity
51.9289
Polarizability
19.83143
Polar Surface Area
46.53
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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