Molecule

ID:57980

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClFO₂
Molecular Mass
226.6314232
Exact Mass
226.0196854
Charge
0
InChI
InChI=1S/C11H8ClFO2/c12-9-5-7(1-3-10(9)13)11-4-2-8(6-14)15-11/h1-5,14H,6H2
InChIKey
DGTKDTLMWPVQOH-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(o1)c1ccc(c(c1)Cl)F
Isomeric Smiles
c1(oc(cc1)CO)c1cc(c(cc1)F)Cl
Calculated Properties
JChem
Acid pKa
13.7736845
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5801158
LogD (pH = 7.4)
2.5801156
Log P
2.5801158
Molar Refractivity
55.2997
Polarizability
22.172121
Polar Surface Area
33.37
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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