Molecule

ID:51765

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₆S
Molecular Mass
330.35682
Exact Mass
330.08855731
Charge
0
InChI
InChI=1S/C13H18N2O6S/c1-20-13-9-10(3-4-12(13)15(16)17)14-7-5-11(6-8-14)21-22(2,18)19/h3-4,9,11H,5-8H2,1-2H3
InChIKey
UBSBFSXZCXOKSG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1[N+](=O)[O-])N1CCC(CC1)OS(=O)(=O)C
Isomeric Smiles
[N+](=O)(c1c(cc(N2CCC(OS(=O)(=O)C)CC2)cc1)OC)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.1178253
LogD (pH = 7.4)
1.1178263
Log P
1.1178265
Molar Refractivity
80.7513
Polarizability
31.196308
Polar Surface Area
101.66
Rotatable Bonds
5
Lipinski's Rule of Five
true
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
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References
Bioactivity
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