Molecule

ID:9616

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₃
Molecular Mass
188.1282464
Exact Mass
188.02850049
Charge
0
InChI
InChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKey
BSNNYLYELGBSBA-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc(cc1)C(=O)O)F
Isomeric Smiles
C(=O)(c1ccc(OC(F)F)cc1)O
Calculated Properties
JChem
Acid pKa
4.2799106
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1565456
LogD (pH = 7.4)
-0.5776123
Log P
2.3999157
Molar Refractivity
39.7863
Polarizability
14.8868885
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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