Molecule

ID:80098

General Information
Structure
Molecular Formula
C₇H₇N₂NaO₆S
Molecular Mass
270.19505
Exact Mass
269.99225124
Charge
0
InChI
InChI=1S/C7H8N2O6S.Na/c1-15-6-3-5(9(10)11)7(2-4(6)8)16(12,13)14;/h2-3H,8H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKey
KVJWAYQTZJQCNQ-UHFFFAOYSA-M
Canonic Smiles
COc1cc([N+](=O)[O-])c(cc1N)S(=O)(=O)O[Na]
Isomeric Smiles
S(=O)(=O)(c1c(cc(c(c1)N)OC)[N+](=O)[O-])O[Na]
Calculated Properties
JChem
Acid pKa
16.603765
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.77349967
LogD (pH = 7.4)
0.7735
Log P
0.7735
Molar Refractivity
53.9544
Polarizability
22.65079
Polar Surface Area
124.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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