Molecule

ID:50518

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃N
Molecular Mass
185.1458496
Exact Mass
185.04523386
Charge
0
InChI
InChI=1S/C9H6F3N/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8/h1-5,13H
InChIKey
QFHVHZJGQWMBTE-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc2c([nH]1)cccc2)(F)F
Isomeric Smiles
[nH]1c(cc2ccccc12)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.459336
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.8698573
LogD (pH = 7.4)
2.869857
Log P
2.8698573
Molar Refractivity
42.9957
Polarizability
16.529545
Polar Surface Area
15.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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