Molecule

ID:80096

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClNNaO₅S
Molecular Mass
259.59949
Exact Mass
258.93181516
Charge
0
InChI
InChI=1S/C6H4ClNO5S.Na/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;/h1-3H,(H,11,12,13);/q;+1/p-1
InChIKey
OUERFXCJVYJQJO-UHFFFAOYSA-M
Canonic Smiles
[Na]OS(=O)(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1Cl)[N+](=O)[O-])O[Na]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3274
LogD (pH = 7.4)
2.3274
Log P
2.3274
Molar Refractivity
47.5956
Polarizability
20.921183
Polar Surface Area
89.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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