Molecule

ID:8619

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₅O₂
Molecular Mass
240.126816
Exact Mass
240.0209705
Charge
0
InChI
InChI=1S/C9H5F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H2,(H,15,16)
InChIKey
KBAMYOFXGBJADC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
C(=O)(CCc1c(c(c(c(c1F)F)F)F)F)O
Calculated Properties
JChem
Acid pKa
2.4161239
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.18212324
LogD (pH = 7.4)
-0.7454077
Log P
2.7690725
Molar Refractivity
43.0486
Polarizability
15.643224
Polar Surface Area
37.3
Rotatable Bonds
3
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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