Molecule

ID:7133

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClF₄O
Molecular Mass
228.5713128
Exact Mass
227.99650534
Charge
0
InChI
InChI=1S/C8H5ClF4O/c1-14-6-3-4(8(11,12)13)2-5(9)7(6)10/h2-3H,1H3
InChIKey
HROFCMRAPMYLRR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1F)Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(c(c1)OC)F)Cl)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4401696
LogD (pH = 7.4)
3.4401696
Log P
3.4401696
Molar Refractivity
43.5161
Polarizability
15.998952
Polar Surface Area
9.23
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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