Molecule

ID:68439

General Information
Structure
MolImage
Molecular Formula
C₉H₉FO₂
Molecular Mass
168.1649632
Exact Mass
168.05865775
Charge
0
InChI
InChI=1S/C9H9FO2/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H,11,12)
InChIKey
IXSCGBODJGIJNN-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)F)C(=O)O
Isomeric Smiles
C(=O)(C(C)c1ccc(cc1)F)O
Calculated Properties
JChem
Acid pKa
3.8887103
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6801035
LogD (pH = 7.4)
-0.922705
Log P
2.2966824
Molar Refractivity
42.1565
Polarizability
16.071684
Polar Surface Area
37.3
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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