Molecule

ID:9520

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅F₆NO
Molecular Mass
281.1539192
Exact Mass
281.02753311
Charge
0
InChI
InChI=1S/C11H5F6NO/c12-10(13,14)5-1-2-7-6(3-5)8(19)4-9(18-7)11(15,16)17/h1-4H,(H,18,19)
InChIKey
AOGNHURBEDTPIZ-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc2c1cc(cc2)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)C(F)(F)F)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.525449
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9688404
LogD (pH = 7.4)
3.9657025
Log P
3.9688823
Molar Refractivity
53.5356
Polarizability
20.110498
Polar Surface Area
33.12
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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