Molecule

ID:94057

General Information
Structure
MolImage
Molecular Formula
C₆H₂FN₂NaO₂
Molecular Mass
176.0804532
Exact Mass
175.99979982
Charge
0
InChI
InChI=1S/C6H3FN2O2.Na/c7-4-1-3(2-8)5(10)9-6(4)11;/h1H,(H2,9,10,11);/q;+1/p-1
InChIKey
SJHUNBZKNWZYPE-UHFFFAOYSA-M
Canonic Smiles
N#Cc1cc(F)c(nc1[O-])O.[Na+]
Isomeric Smiles
n1c(c(cc(c1[O-])C#N)F)O.[Na+]
Calculated Properties
JChem
Acid pKa
8.957636
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3360069
LogD (pH = 7.4)
1.3244723
Log P
1.3361559
Molar Refractivity
44.9782
Polarizability
12.115346
Polar Surface Area
79.97
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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