Molecule

ID:54868

General Information
Structure
MolImage
Molecular Formula
C₈H₇FO₃
Molecular Mass
170.1377832
Exact Mass
170.0379223
Charge
0
InChI
InChI=1S/C8H7FO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,10H,4H2,(H,11,12)
InChIKey
IYKWCHKBOKMSGF-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)C(=O)O)F
Isomeric Smiles
c1(C(=O)O)c(ccc(c1)CO)F
Calculated Properties
JChem
Acid pKa
3.246716
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.227115
LogD (pH = 7.4)
-2.4306722
Log P
1.0061809
Molar Refractivity
40.3465
Polarizability
14.915685
Polar Surface Area
57.53
Rotatable Bonds
2
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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