Molecule

ID:4955

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₃O₄
Molecular Mass
272.1767896
Exact Mass
272.02964336
Charge
0
InChI
InChI=1S/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)
InChIKey
PSLFQKRPFOCZHR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)c1ccccc1OC(F)(F)F
Isomeric Smiles
OC(=O)c1oc(cc1)c1ccccc1OC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1290524
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3457692
LogD (pH = 7.4)
0.23230152
Log P
3.6894135
Molar Refractivity
53.7891
Polarizability
22.42417
Polar Surface Area
59.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.42
LOG S
-3.8
Solubility (Water)
4.36e-02 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
No Data Available
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Molecule Details
References
Bioactivity
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