Molecule
ID:8207
General Information
Molecular Formula
C₉H₅F₃O₂
Molecular Mass
202.1300096
Exact Mass
202.02416406
Charge
0
InChI
InChI=1S/C9H5F3O2/c10-6-2-3-7(11)9(12)5(6)1-4-8(13)14/h1-4H,(H,13,14)/b4-1+
InChIKey
OLYDUMMUGMYVHJ-DAFODLJHSA-N
Canonic Smiles
OC(=O)/C=C/c1c(F)ccc(c1F)F
Isomeric Smiles
C(=C\c1c(c(ccc1F)F)F)/C(=O)O
Calculated Properties
JChem
Acid pKa
3.1986437
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.28562513
LogD (pH = 7.4)
-0.88148916
Log P
2.564192
Molar Refractivity
43.7091
Polarizability
15.558117
Polar Surface Area
37.3
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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