Molecule

ID:6498

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₄O₂
Molecular Mass
234.1470528
Exact Mass
234.03039231
Charge
0
InChI
InChI=1S/C10H6F4O2/c1-2-3-4-6(11)8(13)5(10(15)16)9(14)7(4)12/h2H,1,3H2,(H,15,16)
InChIKey
INABVTWXXDFTOB-UHFFFAOYSA-N
Canonic Smiles
C=CCc1c(F)c(F)c(c(c1F)F)C(=O)O
Isomeric Smiles
c1(c(c(c(c(c1F)C(=O)O)F)F)CC=C)F
Calculated Properties
JChem
Acid pKa
1.8297683
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.0069730654
LogD (pH = 7.4)
-0.22532561
Log P
3.3002071
Molar Refractivity
48.4671
Polarizability
17.157228
Polar Surface Area
37.3
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
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Molecule Details
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References
Bioactivity
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