Molecule

ID:94574

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClF₃NO
Molecular Mass
211.5689096
Exact Mass
211.00117613
Charge
0
InChI
InChI=1S/C7H5ClF3NO/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2,13H,12H2
InChIKey
RKJYNSFOVOVLQL-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1O)Cl)C(F)(F)F
Isomeric Smiles
Clc1c(c(cc(c1)C(F)(F)F)N)O
Calculated Properties
JChem
Acid pKa
8.669633
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.321657
LogD (pH = 7.4)
2.3000162
Log P
2.3226478
Molar Refractivity
43.5178
Polarizability
15.408454
Polar Surface Area
46.25
Rotatable Bonds
1
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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