Molecule
ID:8624
General Information
Molecular Formula
C₉H₈F₂O
Molecular Mass
170.1560264
Exact Mass
170.05432132
Charge
0
InChI
InChI=1S/C9H8F2O/c1-2-8(12)6-4-3-5-7(10)9(6)11/h3-5H,2H2,1H3
InChIKey
YJTONCLNMFGPAE-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cccc(c1F)F
Isomeric Smiles
c1cc(c(c(c1)C(=O)CC)F)F
Calculated Properties
JChem
Acid pKa
15.6623335
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.516833
LogD (pH = 7.4)
2.516833
Log P
2.516833
Molar Refractivity
41.5205
Polarizability
15.3218155
Polar Surface Area
17.07
Rotatable Bonds
2
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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