Molecule

ID:7179

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClF₃NO
Molecular Mass
197.5423296
Exact Mass
196.98552606
Charge
0
InChI
InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
InChIKey
AJPOOWWMZOPUCG-UHFFFAOYSA-N
Canonic Smiles
Oc1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(cnc(c(c1)Cl)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.692686
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5283308
LogD (pH = 7.4)
2.5261807
Log P
2.5283587
Molar Refractivity
36.974
Polarizability
13.501532
Polar Surface Area
33.12
Rotatable Bonds
1
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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