Molecule

ID:10127

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClF₃NO₂
Molecular Mass
225.5524296
Exact Mass
224.98044068
Charge
0
InChI
InChI=1S/C7H3ClF3NO2/c8-5-3(6(13)14)1-2-4(12-5)7(9,10)11/h1-2H,(H,13,14)
InChIKey
DXRBTBMFFGEVCX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1Cl)C(F)(F)F
Isomeric Smiles
c1c(nc(c(c1)C(=O)O)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.6077507
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.61319643
LogD (pH = 7.4)
-0.83924216
Log P
2.501077
Molar Refractivity
42.6251
Polarizability
15.379814
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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