Molecule

ID:97503

General Information
Structure
Molecular Formula
C₇ClF₁₂NaO₂
Molecular Mass
402.4973084
Exact Mass
401.92928984
Charge
0
InChI
InChI=1S/C7HClF12O2.Na/c8-7(19,20)6(17,18)5(15,16)4(13,14)3(11,12)2(9,10)1(21)22;/h(H,21,22);/q;+1/p-1
InChIKey
ZWFWMVXZORZWHI-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[Na+]
Isomeric Smiles
FC(C(C(C(C(C(C(=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)(F)Cl.[Na+]
Calculated Properties
JChem
Acid pKa
-2.3063984
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0894384
LogD (pH = 7.4)
1.0894158
Log P
4.618883
Molar Refractivity
52.6658
Polarizability
16.450191
Polar Surface Area
40.13
Rotatable Bonds
6
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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