Molecule

ID:95344

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆Cl₃FN₂O₂
Molecular Mass
311.5242432
Exact Mass
309.9478887
Charge
0
InChI
InChI=1S/C10H6Cl3FN2O2/c11-6-3-5(1-2-8(6)14)16-15-4-7(12)9(13)10(17)18/h1-4,16H,(H,17,18)
InChIKey
PMFGJGLWOAQEMP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C(=C(/C=N/Nc1ccc(c(c1)Cl)F)\Cl)/Cl
Isomeric Smiles
N(=C\C(=C(\C(=O)O)/Cl)\Cl)/Nc1ccc(c(c1)Cl)F
Calculated Properties
JChem
Acid pKa
3.01155
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9716483
LogD (pH = 7.4)
-0.035349466
Log P
3.240881
Molar Refractivity
70.0231
Polarizability
25.439243
Polar Surface Area
61.69
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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