Molecule

ID:53683

General Information
Structure
MolImage
Molecular Formula
C₃H₅ClF₃NO₂
Molecular Mass
179.5255096
Exact Mass
178.99609075
Charge
0
InChI
InChI=1S/C3H4F3NO2.ClH/c4-3(5,6)1(7)2(8)9;/h1H,7H2,(H,8,9);1H
InChIKey
MRYBJJRPTNOPQK-UHFFFAOYSA-N
Canonic Smiles
NC(C(F)(F)F)C(=O)O.Cl
Isomeric Smiles
C(=O)(C(C(F)(F)F)N)O.Cl
Calculated Properties
JChem
Acid pKa
1.0226965
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4609828
LogD (pH = 7.4)
-3.4492784
Log P
-1.6682074
Molar Refractivity
21.1988
Polarizability
8.302105
Polar Surface Area
63.32
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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