Molecule

ID:5389

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₂O₂
Molecular Mass
234.1982264
Exact Mass
234.04923594
Charge
0
InChI
InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
InChIKey
VCEFNMHMLWBFNV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1cc(F)cc(c1)F
Isomeric Smiles
Fc1cc(F)cc(c1)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0504003
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1023006
LogD (pH = 7.4)
0.43400607
Log P
3.563458
Molar Refractivity
58.8832
Polarizability
22.930126
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.48
LOG S
-4.04
Solubility (Water)
2.15e-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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