Molecule

ID:4589

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₂O₂
Molecular Mass
234.1982264
Exact Mass
234.04923594
Charge
0
InChI
InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)
InChIKey
CWWIIKLXUPZDOG-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1c1ccc(cc1)C(=O)O)F
Isomeric Smiles
O=C(O)c1ccc(cc1)c1c(F)cccc1F
Calculated Properties
JChem
Acid pKa
3.9189987
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9760696
LogD (pH = 7.4)
0.3597858
Log P
3.563458
Molar Refractivity
58.8832
Polarizability
22.937984
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.41
LOG S
-3.91
Solubility (Water)
2.88e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation