Molecule

ID:54007

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₃NO₃
Molecular Mass
255.5784096
Exact Mass
254.99100537
Charge
0
InChI
InChI=1S/C8H5ClF3NO3/c9-5-1-4(8(10,11)12)2-13-7(5)16-3-6(14)15/h1-2H,3H2,(H,14,15)
InChIKey
KSOSHSKOOHNGKW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)OCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.5965018
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6617002
LogD (pH = 7.4)
-1.3548572
Log P
2.1522362
Molar Refractivity
47.5409
Polarizability
17.915237
Polar Surface Area
59.42
Rotatable Bonds
4
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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