Molecule

ID:43592

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₅S
Molecular Mass
246.2404
Exact Mass
246.03104243
Charge
0
InChI
InChI=1S/C8H10N2O5S/c11-6-5-9-16(14,15)8-4-2-1-3-7(8)10(12)13/h1-4,9,11H,5-6H2
InChIKey
UUFFUHLKZMSVPW-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1(ccccc1S(=O)(=O)NCCO)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.623762
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.052545592
LogD (pH = 7.4)
0.030585553
Log P
0.052834827
Molar Refractivity
56.7296
Polarizability
21.967068
Polar Surface Area
112.22
Rotatable Bonds
4
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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