Molecule

ID:34376

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₃N₂O
Molecular Mass
178.1119096
Exact Mass
178.03539745
Charge
0
InChI
InChI=1S/C6H5F3N2O/c1-3-2-4(6(7,8)9)11-5(12)10-3/h2H,1H3,(H,10,11,12)
InChIKey
JOJJVSVFFPOKMJ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(O)nc(c1)C(F)(F)F
Isomeric Smiles
c1c(nc(nc1C)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.833213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.820025
LogD (pH = 7.4)
1.8200235
Log P
1.8200251
Molar Refractivity
34.8424
Polarizability
12.42048
Polar Surface Area
46.01
Rotatable Bonds
1
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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