Molecule

ID:115942

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₄S
Molecular Mass
284.33144
Exact Mass
284.083078
Charge
0
InChI
InChI=1S/C12H16N2O4S/c15-12(16)11-9-3-1-2-4-10(9)14(13-11)8-5-6-19(17,18)7-8/h8H,1-7H2,(H,15,16)
InChIKey
XJWKTFSPDLRWAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c2c1CCCC2)C1CCS(=O)(=O)C1
Isomeric Smiles
c1(nn(c2c1CCCC2)C1CS(=O)(=O)CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.153944
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8814437
LogD (pH = 7.4)
-3.0125668
Log P
0.4409706
Molar Refractivity
79.9103
Polarizability
26.907482
Polar Surface Area
89.26
Rotatable Bonds
2
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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