Molecule

ID:44189

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₃NO
Molecular Mass
223.5796096
Exact Mass
223.00117613
Charge
0
InChI
InChI=1S/C8H5ClF3NO/c9-3-8(14)13-7-2-5(11)4(10)1-6(7)12/h1-2H,3H2,(H,13,14)
InChIKey
PDMSXDUFJXGAAY-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c(cc1NC(=O)CCl)F
Isomeric Smiles
c1(cc(c(cc1F)F)F)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
11.411369
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1764052
LogD (pH = 7.4)
2.1763656
Log P
2.176406
Molar Refractivity
46.3234
Polarizability
16.524574
Polar Surface Area
29.1
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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