Molecule

ID:21983

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₆S
Molecular Mass
328.34094
Exact Mass
328.07290724
Charge
0
InChI
InChI=1S/C13H16N2O6S/c1-2-22(20,21)9-5-6-10(12(8-9)15(18)19)14-7-3-4-11(14)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)
InChIKey
XTTCCFASESUYQG-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCC1C(=O)O
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1C(CCC1)C(=O)O)S(=O)(=O)CC
Calculated Properties
JChem
Acid pKa
2.731313
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.2336383
LogD (pH = 7.4)
-2.032733
Log P
1.4663167
Molar Refractivity
79.8514
Polarizability
30.335958
Polar Surface Area
120.5
Rotatable Bonds
5
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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