Molecule

ID:98688

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅F₆N
Molecular Mass
253.1438192
Exact Mass
253.03261849
Charge
0
InChI
InChI=1S/C10H5F6N/c11-9(12,13)7-1-2-8(10(14,15)16)6(5-7)3-4-17/h1-2,5H,3H2
InChIKey
PMNBXHKKVPKJER-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(ccc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
N#CCc1c(ccc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.572712
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.42464
LogD (pH = 7.4)
3.424637
Log P
3.42464
Molar Refractivity
48.2923
Polarizability
16.654655
Polar Surface Area
23.79
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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