Molecule

ID:100552

General Information
Structure
Molecular Formula
C₇H₃ClF₄O
Molecular Mass
214.5447328
Exact Mass
213.98085528
Charge
0
InChI
InChI=1S/C7H3ClF4O/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2,13H
InChIKey
GMDXDJVADBEUBV-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(cc(c1O)Cl)C(F)(F)F
Isomeric Smiles
Oc1c(cc(cc1Cl)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
6.8799233
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2766955
LogD (pH = 7.4)
2.6721518
Log P
3.2942755
Molar Refractivity
39.0338
Polarizability
14.185159
Polar Surface Area
20.23
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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