Molecule

ID:29940

General Information
Structure
Molecular Formula
C₈H₅Cl₂F₃
Molecular Mass
229.0265096
Exact Mass
227.97204018
Charge
0
InChI
InChI=1S/C8H5Cl2F3/c9-6-2-1-3-7(10)5(6)4-8(11,12)13/h1-3H,4H2
InChIKey
IWVCYQDSZUAMEP-UHFFFAOYSA-N
Canonic Smiles
FC(Cc1c(Cl)cccc1Cl)(F)F
Isomeric Smiles
c1(c(c(ccc1)Cl)CC(F)(F)F)Cl
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.329487
LogD (pH = 7.4)
4.329487
Log P
4.329487
Molar Refractivity
46.0931
Polarizability
17.213919
Polar Surface Area
0.0
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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