Molecule

ID:7429

General Information
Structure
Molecular Formula
C₇H₅ClF₃NO
Molecular Mass
211.5689096
Exact Mass
211.00117613
Charge
0
InChI
InChI=1S/C7H5ClF3NO/c8-5-3-4(12)1-2-6(5)13-7(9,10)11/h1-3H,12H2
InChIKey
ZPKUUNGPBSRPRM-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)OC(F)(F)F
Isomeric Smiles
c1c(c(cc(c1)N)Cl)OC(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.175177
LogD (pH = 7.4)
3.1794217
Log P
3.179476
Molar Refractivity
38.6335
Polarizability
15.485017
Polar Surface Area
35.25
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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