Molecule

ID:99587

General Information
Structure
MolImage
Molecular Formula
C₇H₃F₂NaO₂
Molecular Mass
180.0840964
Exact Mass
179.99988006
Charge
0
InChI
InChI=1S/C7H4F2O2.Na/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,(H,10,11);/q;+1/p-1
InChIKey
FXZLBDIGNGMDOK-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)c1cc(F)cc(c1)F.[Na+]
Isomeric Smiles
Fc1cc(cc(c1)C(=O)[O-])F.[Na+]
Calculated Properties
JChem
Acid pKa
3.4395456
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.13347962
LogD (pH = 7.4)
-1.4763427
Log P
1.9162326
Molar Refractivity
44.5841
Polarizability
12.168728
Polar Surface Area
40.13
Rotatable Bonds
1
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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