Molecule

ID:21985

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄S
Molecular Mass
284.33144
Exact Mass
284.083078
Charge
0
InChI
InChI=1S/C12H16N2O4S/c1-2-19(17,18)10-5-6-11(12(9-10)14(15)16)13-7-3-4-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKey
OJNNTANAAFVGAH-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCC1
Isomeric Smiles
c1(c(ccc(c1)S(=O)(=O)CC)N1CCCC1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.776377
LogD (pH = 7.4)
1.7763771
Log P
1.7763771
Molar Refractivity
74.0215
Polarizability
27.861439
Polar Surface Area
83.2
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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