Molecule

ID:96404

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClF₃NO
Molecular Mass
249.6168896
Exact Mass
249.01682619
Charge
0
InChI
InChI=1S/C10H7ClF3NO/c11-9(10(12,13)14)8(6-15-16)7-4-2-1-3-5-7/h1-6,16H
InChIKey
ADLJYFYSDNWAMU-UHFFFAOYSA-N
Canonic Smiles
O/N=C/C(=C(\C(F)(F)F)/Cl)/c1ccccc1
Isomeric Smiles
N(=C\C(=C(/C(F)(F)F)\Cl)\c1ccccc1)/O
Calculated Properties
JChem
Acid pKa
8.002171
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.038356
LogD (pH = 7.4)
2.9432883
Log P
3.0397239
Molar Refractivity
55.962
Polarizability
20.20157
Polar Surface Area
32.59
Rotatable Bonds
3
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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