Molecule

ID:65467

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₂O
Molecular Mass
214.1440096
Exact Mass
214.03539745
Charge
0
InChI
InChI=1S/C9H5F3N2O/c10-9(11,12)7-8(15)14-6-4-2-1-3-5(6)13-7/h1-4H,(H,14,15)
InChIKey
NOGLKXWLUDJZDQ-UHFFFAOYSA-N
Canonic Smiles
Oc1nc2ccccc2nc1C(F)(F)F
Isomeric Smiles
c1(nc2c(nc1O)cccc2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.019299
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8536565
LogD (pH = 7.4)
2.8526435
Log P
2.8536694
Molar Refractivity
45.3465
Polarizability
17.802277
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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