Molecule

ID:7785

General Information
Structure
MolImage
Molecular Formula
C₈H₇FO₃
Molecular Mass
170.1377832
Exact Mass
170.0379223
Charge
0
InChI
InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChIKey
RWCMOQXHIDWDDJ-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccc(cc1)F)C(=O)O
Isomeric Smiles
c1c(ccc(c1)C(C(=O)O)O)F
Calculated Properties
JChem
Acid pKa
3.139957
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2949485
LogD (pH = 7.4)
-2.4168835
Log P
1.0385376
Molar Refractivity
38.9202
Polarizability
14.939886
Polar Surface Area
57.53
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
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Molecule Details
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References
Bioactivity
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