Molecule

ID:15613

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅ClF₃NO
Molecular Mass
247.6010096
Exact Mass
247.00117613
Charge
0
InChI
InChI=1S/C10H5ClF3NO/c11-8-2-1-7(10(12,13)14)6-3-5(4-16)15-9(6)8/h1-4,15H
InChIKey
MUBXCNUFJUYJFP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1[nH]c2c(c1)c(ccc2Cl)C(F)(F)F
Isomeric Smiles
c1cc(c2c(c1Cl)[nH]c(c2)C=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.357463
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.186404
LogD (pH = 7.4)
3.1863625
Log P
3.1864045
Molar Refractivity
54.3845
Polarizability
20.485144
Polar Surface Area
32.86
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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