Molecule

ID:7526

General Information
Structure
MolImage
Molecular Formula
C₉H₉FO₂
Molecular Mass
168.1649632
Exact Mass
168.05865775
Charge
0
InChI
InChI=1S/C9H9FO2/c1-6-2-3-7(4-8(6)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
YECYDEGFKJWADM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)F)C
Isomeric Smiles
c1c(c(cc(c1)CC(=O)O)F)C
Calculated Properties
JChem
Acid pKa
4.0042176
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7616846
LogD (pH = 7.4)
-0.8895284
Log P
2.2671175
Molar Refractivity
42.6232
Polarizability
16.000996
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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