Molecule

ID:44853

General Information
Structure
Molecular Formula
C₉H₄Cl₂F₆O
Molecular Mass
313.0238792
Exact Mass
311.95433943
Charge
0
InChI
InChI=1S/C9H4Cl2F6O/c10-5-2-1-4(3-6(5)11)7(18,8(12,13)14)9(15,16)17/h1-3,18H
InChIKey
JCCWOKZXPBZZBV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1Cl)C(C(F)(F)F)(C(F)(F)F)O
Isomeric Smiles
C(C(C(F)(F)F)(c1cc(c(cc1)Cl)Cl)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
7.3356404
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.301425
LogD (pH = 7.4)
3.973817
Log P
4.3077135
Molar Refractivity
52.9435
Polarizability
19.764095
Polar Surface Area
20.23
Rotatable Bonds
3
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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