Molecule

ID:22478

General Information
Structure
MolImage
Molecular Formula
C₈H₇FO₃
Molecular Mass
170.1377832
Exact Mass
170.0379223
Charge
0
InChI
InChI=1S/C8H7FO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
AVGWCJLTQZQLCN-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1F)C(=O)O
Isomeric Smiles
c1cc(c(c(c1)C(=O)O)F)OC
Calculated Properties
JChem
Acid pKa
3.0767422
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.77629244
LogD (pH = 7.4)
-1.848882
Log P
1.6158594
Molar Refractivity
39.9938
Polarizability
14.973084
Polar Surface Area
46.53
Rotatable Bonds
2
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
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References
Bioactivity
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