Molecule

ID:7291

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClF₂N
Molecular Mass
187.5738664
Exact Mass
187.00003325
Charge
0
InChI
InChI=1S/C8H4ClF2N/c9-8-5(3-4-12)6(10)1-2-7(8)11/h1-2H,3H2
InChIKey
GXDOFQJKWADWAG-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(F)ccc(c1Cl)F
Isomeric Smiles
c1cc(c(c(c1F)CC#N)Cl)F
Calculated Properties
JChem
Acid pKa
10.587717
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.558388
LogD (pH = 7.4)
2.55811
Log P
2.5583916
Molar Refractivity
41.5825
Polarizability
15.291012
Polar Surface Area
23.79
Rotatable Bonds
1
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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