Molecule

ID:97690

General Information
Structure
Molecular Formula
C₇H₂ClF₃O₂
Molecular Mass
210.5377896
Exact Mass
209.96954164
Charge
0
InChI
InChI=1S/C7H2ClF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
InChIKey
KBESHLYCSZINAJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(F)c(c(c1F)Cl)F
Isomeric Smiles
OC(=O)c1c(c(c(c(c1)F)F)Cl)F
Calculated Properties
JChem
Acid pKa
2.986704
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.18830046
LogD (pH = 7.4)
-0.8131698
Log P
2.6629791
Molar Refractivity
38.7682
Polarizability
14.259167
Polar Surface Area
37.3
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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