Molecule

ID:54013

General Information
Structure
MolImage
Molecular Formula
C₅H₂ClF₃N₂O₂
Molecular Mass
214.5297896
Exact Mass
213.97568965
Charge
0
InChI
InChI=1S/C5H2ClF3N2O2/c6-3-1(4(12)13)2(10-11-3)5(7,8)9/h(H,10,11)(H,12,13)
InChIKey
NKBDKMOJOJMBFW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Cl)[nH]nc1C(F)(F)F
Isomeric Smiles
n1[nH]c(c(c1C(F)(F)F)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.1843488
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7724581
LogD (pH = 7.4)
-1.9048847
Log P
1.5177668
Molar Refractivity
37.4092
Polarizability
13.334185
Polar Surface Area
65.98
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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