Molecule

ID:65964

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClF₃NO
Molecular Mass
211.5689096
Exact Mass
211.00117613
Charge
0
InChI
InChI=1S/C7H5ClF3NO/c8-6-2-12-4(3-13)1-5(6)7(9,10)11/h1-2,13H,3H2
InChIKey
ILIODYMBXCJRNA-UHFFFAOYSA-N
Canonic Smiles
OCc1ncc(c(c1)C(F)(F)F)Cl
Isomeric Smiles
c1(C(F)(F)F)c(cnc(c1)CO)Cl
Calculated Properties
JChem
Acid pKa
14.082229
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5510267
LogD (pH = 7.4)
1.5515815
Log P
1.5515887
Molar Refractivity
40.9733
Polarizability
15.258318
Polar Surface Area
33.12
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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