Molecule

ID:53951

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₂N₂
Molecular Mass
202.5885064
Exact Mass
202.01093229
Charge
0
InChI
InChI=1S/C8H5ClF2N2/c9-3-8-12-6-1-4(10)5(11)2-7(6)13-8/h1-2H,3H2,(H,12,13)
InChIKey
XKSUDTNRLIXEFE-UHFFFAOYSA-N
Canonic Smiles
ClCc1[nH]c2c(n1)cc(c(c2)F)F
Isomeric Smiles
c1(nc2c([nH]1)cc(c(c2)F)F)CCl
Calculated Properties
JChem
Acid pKa
11.239241
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0136125
LogD (pH = 7.4)
2.202173
Log P
2.2053163
Molar Refractivity
44.5952
Polarizability
17.737156
Polar Surface Area
28.68
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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