Molecule
ID:10463
General Information
Molecular Formula
C₉H₇FO₂
Molecular Mass
166.1490832
Exact Mass
166.04300768
Charge
0
InChI
InChI=1S/C9H7FO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H
InChIKey
XTWZIHLYYBWUKD-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1ccc(cc1)F)C=O
Isomeric Smiles
c1c(ccc(c1)C(C=O)C=O)F
Calculated Properties
JChem
Acid pKa
0.06416376
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-2.0255373
LogD (pH = 7.4)
-2.028015
Log P
1.1711425
Molar Refractivity
42.0229
Polarizability
15.704676
Polar Surface Area
34.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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