Molecule

ID:107060

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₂NaO₄S
Molecular Mass
254.23871
Exact Mass
254.03372212
Charge
0
InChI
InChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;+1;/p-1
InChIKey
IHCDKJZZFOUARO-UHFFFAOYSA-M
Canonic Smiles
CC(=O)[N-]S(=O)(=O)c1ccc(cc1)N.[Na+].O
Isomeric Smiles
O.[Na+].CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.15
LogD (pH = 5.5)
-0.48
Log P
-0.26
Rotatable Bonds
1
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
5.60
Polar Surface Area
86.46
Polarizability
19.68
Molar Refractivity
51.68
LOG S
-1.51
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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