Molecule

ID:95675

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClF₃N₅O
Molecular Mass
333.6968496
Exact Mass
333.06042234
Charge
0
InChI
InChI=1S/C12H11ClF3N5O/c1-6-3-7(12(14,15)16)4-10(17-6)18-19-11(22)8-5-9(13)21(2)20-8/h3-5H,1-2H3,(H,17,18)(H,19,22)
InChIKey
LUBGXUKNVKJOBX-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(NNC(=O)c2nn(c(c2)Cl)C)cc(c1)C(F)(F)F
Isomeric Smiles
n1c(cc(n1C)Cl)C(=O)NNc1cc(cc(n1)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.291914
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1830463
LogD (pH = 7.4)
2.4402673
Log P
2.4448586
Molar Refractivity
86.8761
Polarizability
26.696991
Polar Surface Area
71.84
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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