Molecule

ID:91138

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₄S
Molecular Mass
241.26364
Exact Mass
241.04087884
Charge
0
InChI
InChI=1S/C10H11NO4S/c1-2-15-10(12)7-16-9-6-4-3-5-8(9)11(13)14/h3-6H,2,7H2,1H3
InChIKey
IRJBUPPYBALQKJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CSc1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cccc1)SCC(=O)OCC)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2107985
LogD (pH = 7.4)
2.2107985
Log P
2.2107985
Molar Refractivity
61.8915
Polarizability
23.43582
Polar Surface Area
72.12
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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