Molecule

ID:21976

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₆S
Molecular Mass
342.36752
Exact Mass
342.08855731
Charge
0
InChI
InChI=1S/C14H18N2O6S/c1-2-23(21,22)10-6-7-11(13(9-10)16(19)20)15-8-4-3-5-12(15)14(17)18/h6-7,9,12H,2-5,8H2,1H3,(H,17,18)
InChIKey
PFVBSCVQHUEIJV-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCC1C(=O)O
Isomeric Smiles
c1c(cc(c(c1)N1C(CCCC1)C(=O)O)[N+](=O)[O-])S(=O)(=O)CC
Calculated Properties
JChem
Acid pKa
2.832824
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.7013446
LogD (pH = 7.4)
-1.5804973
Log P
1.9108853
Molar Refractivity
84.4524
Polarizability
32.154987
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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