Molecule

ID:5395

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₃O₃
Molecular Mass
256.1773896
Exact Mass
256.03472874
Charge
0
InChI
InChI=1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)
InChIKey
IJPNRBZMRINMMR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)c1ccccc1C(F)(F)F
Isomeric Smiles
o1c(C(=O)O)ccc1c1c(cccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1336145
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.79675406
LogD (pH = 7.4)
-0.32025838
Log P
3.1361504
Molar Refractivity
56.6925
Polarizability
21.643625
Polar Surface Area
50.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.34
LOG S
-3.71
Solubility (Water)
5.04e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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