Molecule

ID:43004

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅ClF₃NO
Molecular Mass
247.6010096
Exact Mass
247.00117613
Charge
0
InChI
InChI=1S/C10H5ClF3NO/c11-6-4-8(10(12,13)14)15-9-5(6)2-1-3-7(9)16/h1-4,16H
InChIKey
YVIDUTTVQCFPKE-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc2c1nc(cc2Cl)C(F)(F)F
Isomeric Smiles
c12c(nc(cc1Cl)C(F)(F)F)c(ccc2)O
Calculated Properties
JChem
Acid pKa
9.022983
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6949477
LogD (pH = 7.4)
3.6849315
Log P
3.6950786
Molar Refractivity
52.3667
Polarizability
20.583344
Polar Surface Area
33.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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