Molecule
ID:44022
General Information
Molecular Formula
C₉H₅ClF₃N
Molecular Mass
219.5909096
Exact Mass
219.00626151
Charge
0
InChI
InChI=1S/C9H5ClF3N/c10-7-3-5-1-2-14-8(5)4-6(7)9(11,12)13/h1-4,14H
InChIKey
VLLFFZSKKBGBRG-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2cc[nH]c2cc1C(F)(F)F
Isomeric Smiles
c1(C(F)(F)F)cc2c(cc1Cl)cc[nH]2
Calculated Properties
JChem
Acid pKa
16.074621
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.553901
LogD (pH = 7.4)
3.553901
Log P
3.553901
Molar Refractivity
47.923
Polarizability
18.504717
Polar Surface Area
15.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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