Molecule

ID:57917

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₆S
Molecular Mass
288.27708
Exact Mass
288.04160711
Charge
0
InChI
InChI=1S/C10H12N2O6S/c13-10(14)2-1-7-11-19(17,18)9-5-3-8(4-6-9)12(15)16/h3-6,11H,1-2,7H2,(H,13,14)
InChIKey
SGRSMHPZWJZEHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1ccc([N+](=O)[O-])cc1)NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0592139
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.6617559
LogD (pH = 7.4)
-2.7230163
Log P
0.7465941
Molar Refractivity
65.9763
Polarizability
25.58803
Polar Surface Area
129.29
Rotatable Bonds
6
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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