Molecule

ID:95362

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₃NO
Molecular Mass
223.5796096
Exact Mass
223.00117613
Charge
0
InChI
InChI=1S/C8H5ClF3NO/c9-3-6(14)13-5-2-1-4(10)7(11)8(5)12/h1-2H,3H2,(H,13,14)
InChIKey
AZIDVVHPGTUFEB-UHFFFAOYSA-N
Canonic Smiles
Fc1c(NC(=O)CCl)ccc(c1F)F
Isomeric Smiles
N(c1c(c(c(cc1)F)F)F)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.430327
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1764054
LogD (pH = 7.4)
2.1763673
Log P
2.176406
Molar Refractivity
46.3234
Polarizability
16.522335
Polar Surface Area
29.1
Rotatable Bonds
2
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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