Molecule
ID:99296
General Information
Molecular Formula
C₆HCl₂F₉O₃
Molecular Mass
362.9619688
Exact Mass
361.91590323
Charge
0
InChI
InChI=1S/C6HCl2F9O3/c7-4(13,14)5(8,15)20-6(16,17)3(11,12)2(9,10)1(18)19/h(H,18,19)
InChIKey
LXQALNRZYKVNKJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(OC(C(Cl)(F)F)(Cl)F)(F)F)(F)F)(F)F
Isomeric Smiles
O(C(C(C(C(=O)O)(F)F)(F)F)(F)F)C(C(Cl)(F)F)(Cl)F
Calculated Properties
JChem
Acid pKa
-0.83189195
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8441595
LogD (pH = 7.4)
0.84348446
Log P
4.3729434
Molar Refractivity
44.8332
Polarizability
17.317795
Polar Surface Area
46.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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