Molecule

ID:8590

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₂O₂
Molecular Mass
186.1554264
Exact Mass
186.04923594
Charge
0
InChI
InChI=1S/C9H8F2O2/c1-2-8(12)5-3-6(10)9(13)7(11)4-5/h3-4,13H,2H2,1H3
InChIKey
PJIDRPUAOWTRGM-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cc(F)c(c(c1)F)O
Isomeric Smiles
c1(c(c(cc(c1)C(=O)CC)F)O)F
Calculated Properties
JChem
Acid pKa
5.9421935
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0809681
LogD (pH = 7.4)
0.8545752
Log P
2.2132678
Molar Refractivity
43.5014
Polarizability
16.009394
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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