Molecule

ID:42041

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₂O
Molecular Mass
242.1971696
Exact Mass
242.06669758
Charge
0
InChI
InChI=1S/C11H9F3N2O/c1-7-9(17)10(11(12,13)14)15-16(7)8-5-3-2-4-6-8/h2-6,17H,1H3
InChIKey
YOHTWWBAMZHHLC-UHFFFAOYSA-N
Canonic Smiles
Oc1c(C)n(nc1C(F)(F)F)c1ccccc1
Isomeric Smiles
c1(c(c(nn1c1ccccc1)C(F)(F)F)O)C
Calculated Properties
JChem
Acid pKa
6.8497276
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.200495
LogD (pH = 7.4)
2.6151845
Log P
3.218759
Molar Refractivity
57.152
Polarizability
20.899632
Polar Surface Area
38.05
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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