Molecule

ID:94334

General Information
Structure
MolImage
Molecular Formula
C₅H₃CaF₆O₃+
Molecular Mass
265.1439392
Exact Mass
264.96122926
Charge
1
InChI
InChI=1S/C5H2F6O2.Ca.H2O/c6-4(7,8)2(12)1-3(13)5(9,10)11;;/h1,12H;;1H2/q;+2;/p-1
InChIKey
DEOJPWXJMFWIOO-UHFFFAOYSA-M
Canonic Smiles
[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.O.[Ca+2]
Isomeric Smiles
FC(F)(F)/C(=C/C(=O)C(F)(F)F)/[O-].[Ca+2].O
Calculated Properties
JChem
Acid pKa
2.7387822
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.61847794
LogD (pH = 7.4)
-1.4234238
Log P
2.0751166
Molar Refractivity
40.9013
Polarizability
10.132205
Polar Surface Area
40.13
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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