Molecule

ID:21964

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₅S
Molecular Mass
300.33084
Exact Mass
300.07799262
Charge
0
InChI
InChI=1S/C12H16N2O5S/c1-2-20(17,18)10-3-4-11(12(9-10)14(15)16)13-5-7-19-8-6-13/h3-4,9H,2,5-8H2,1H3
InChIKey
GFGALLGZYPTNFM-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
Isomeric Smiles
c1c(cc(c(c1)N1CCOCC1)[N+](=O)[O-])S(=O)(=O)CC
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
1.1520791
LogD (pH = 7.4)
1.1520791
Log P
1.1520791
Molar Refractivity
75.555
Polarizability
28.603937
Polar Surface Area
92.43
Rotatable Bonds
4
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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