Molecule

ID:31363

General Information
Structure
Molecular Formula
C₉H₉FO₂
Molecular Mass
168.1649632
Exact Mass
168.05865775
Charge
0
InChI
InChI=1S/C9H9FO2/c1-6-4-8(10)3-2-7(6)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
KOZXQTAPRQFRLT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1C)F
Isomeric Smiles
c1(c(cc(cc1)F)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.986896
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.74505067
LogD (pH = 7.4)
-0.89942044
Log P
2.2671175
Molar Refractivity
42.6232
Polarizability
15.999894
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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