Molecule

ID:100088

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClF₂N
Molecular Mass
187.5738664
Exact Mass
187.00003325
Charge
0
InChI
InChI=1S/C8H4ClF2N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2
InChIKey
JPQBMSUBGQQICQ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1c(F)cc(cc1F)Cl
Isomeric Smiles
Fc1c(c(cc(c1)Cl)F)CC#N
Calculated Properties
JChem
Acid pKa
10.279476
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5583844
LogD (pH = 7.4)
2.5578191
Log P
2.5583916
Molar Refractivity
41.5825
Polarizability
15.266127
Polar Surface Area
23.79
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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