Molecule

ID:99723

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₂N₂
Molecular Mass
202.5885064
Exact Mass
202.01093229
Charge
0
InChI
InChI=1S/C8H5ClF2N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
InChIKey
MZHAPNWLKUEQQW-UHFFFAOYSA-N
Canonic Smiles
FC(c1nc2c([nH]1)cccc2)(Cl)F
Isomeric Smiles
[nH]1c2ccccc2nc1C(Cl)(F)F
Calculated Properties
JChem
Acid pKa
9.699299
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7185848
LogD (pH = 7.4)
2.7196388
Log P
2.721584
Molar Refractivity
45.2542
Polarizability
17.820726
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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