Molecule

ID:95254

General Information
Structure
MolImage
Molecular Formula
C₉H₅Cl₂FN₄
Molecular Mass
259.0672032
Exact Mass
257.98752976
Charge
0
InChI
InChI=1S/C9H5Cl2FN4/c10-7-14-8(11)16-9(15-7)13-6-3-1-5(12)2-4-6/h1-4H,(H,13,14,15,16)
InChIKey
GVFNRSSFMJILLU-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Nc1nc(Cl)nc(n1)Cl
Isomeric Smiles
n1c(nc(nc1Cl)Cl)Nc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
12.14305
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9342463
LogD (pH = 7.4)
3.9342387
Log P
3.9342465
Molar Refractivity
62.1674
Polarizability
22.251705
Polar Surface Area
50.7
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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