Molecule

ID:96823

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClF₂N₂
Molecular Mass
228.6257864
Exact Mass
228.02658235
Charge
0
InChI
InChI=1S/C10H7ClF2N2/c11-7-8(6-4-2-1-3-5-6)14-15-9(7)10(12)13/h1-5,10H,(H,14,15)
InChIKey
QLUXJNQEZRMMAF-UHFFFAOYSA-N
Canonic Smiles
FC(c1n[nH]c(c1Cl)c1ccccc1)F
Isomeric Smiles
[nH]1nc(c(c1c1ccccc1)Cl)C(F)F
Calculated Properties
JChem
Acid pKa
12.292629
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.994744
LogD (pH = 7.4)
2.9947398
Log P
2.994745
Molar Refractivity
54.2942
Polarizability
21.263748
Polar Surface Area
28.68
Rotatable Bonds
2
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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