Molecule

ID:98329

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClF₂N₂
Molecular Mass
178.5671064
Exact Mass
178.01093229
Charge
0
InChI
InChI=1S/C6H5ClF2N2/c7-4-2(8)1-3(10)6(11)5(4)9/h1H,10-11H2
InChIKey
IHUBEIMJZSCCER-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(F)c(c(c1N)F)Cl
Isomeric Smiles
Nc1c(cc(c(c1F)Cl)F)N
Calculated Properties
JChem
Acid pKa
18.292864
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2047648
LogD (pH = 7.4)
1.2048415
Log P
1.2048424
Molar Refractivity
40.6964
Polarizability
14.12324
Polar Surface Area
52.04
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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