Molecule

ID:99010

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₉O₃
Molecular Mass
336.1515888
Exact Mass
336.04079813
Charge
0
InChI
InChI=1S/C9H9F9O3/c1-4(7(10,11)12)2-5(19,8(13,14)15)3-6(20,21-4)9(16,17)18/h19-20H,2-3H2,1H3
InChIKey
ZHZPKMZKYBQGKG-UHFFFAOYSA-N
Canonic Smiles
OC1(CC(C)(OC(C1)(O)C(F)(F)F)C(F)(F)F)C(F)(F)F
Isomeric Smiles
O1C(CC(CC1(C)C(F)(F)F)(O)C(F)(F)F)(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.3893585
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6518772
LogD (pH = 7.4)
2.6101015
Log P
2.6524365
Molar Refractivity
48.009
Polarizability
18.291468
Polar Surface Area
49.69
Rotatable Bonds
3
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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