Molecule

ID:43506

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₅S
Molecular Mass
300.33084
Exact Mass
300.07799262
Charge
0
InChI
InChI=1S/C12H16N2O5S/c15-9-10-2-1-7-13(8-10)20(18,19)12-5-3-11(4-6-12)14(16)17/h3-6,10,15H,1-2,7-9H2
InChIKey
AEXHJXFPCFAIKK-UHFFFAOYSA-N
Canonic Smiles
OCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)[N+](=O)[O-])S(=O)(=O)N1CCCC(C1)CO
Calculated Properties
JChem
Acid pKa
15.429002
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.78682995
LogD (pH = 7.4)
0.78682995
Log P
0.78682995
Molar Refractivity
73.7775
Polarizability
28.531128
Polar Surface Area
103.43
Rotatable Bonds
3
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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