Molecule

ID:8974

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₅N
Molecular Mass
221.126776
Exact Mass
221.02639023
Charge
0
InChI
InChI=1S/C9H4F5N/c10-7-5(3-4-15)1-2-6(8(7)11)9(12,13)14/h1-2H,3H2
InChIKey
SNKKNZSEHMTPEK-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1F)F)C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1F)F)CC#N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.484961
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.8321948
LogD (pH = 7.4)
2.8321598
Log P
2.8321953
Molar Refractivity
42.7514
Polarizability
14.857803
Polar Surface Area
23.79
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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