Molecule

ID:83548

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₆S
Molecular Mass
299.29972
Exact Mass
299.04635814
Charge
0
InChI
InChI=1S/C12H13NO6S/c14-13(15)8-1-4-10(5-2-8)20(16,17)19-12-7-9-3-6-11(12)18-9/h1-2,4-5,9,11-12H,3,6-7H2
InChIKey
IFAKTJCLYIQTMW-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccc(cc1)[N+](=O)[O-])OC1CC2OC1CC2
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])OC1C2OC(C1)CC2
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.8986554
LogD (pH = 7.4)
1.8986554
Log P
1.8986554
Molar Refractivity
68.979
Polarizability
27.477526
Polar Surface Area
98.42
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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