Molecule

ID:7586

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClF₃N
Molecular Mass
219.5909096
Exact Mass
219.00626151
Charge
0
InChI
InChI=1S/C9H5ClF3N/c10-8-2-1-7(9(11,12)13)5-6(8)3-4-14/h1-2,5H,3H2
InChIKey
KTMVZYQQKJZSFK-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
c1(ccc(c(c1)CC#N)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.599783
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.150836
LogD (pH = 7.4)
3.1508334
Log P
3.1508362
Molar Refractivity
47.1234
Polarizability
17.008549
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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