Molecule

ID:116223

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₄S
Molecular Mass
284.33144
Exact Mass
284.083078
Charge
0
InChI
InChI=1S/C12H16N2O4S/c1-3-18-12(16)14-5-4-7-8(6-14)19-10(13)9(7)11(15)17-2/h3-6,13H2,1-2H3
InChIKey
YYMWWBSMGRVGOB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCc2c(C1)sc(c2C(=O)OC)N
Isomeric Smiles
c1(c(sc2c1CCN(C(=O)OCC)C2)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
17.47648
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.060953
LogD (pH = 7.4)
2.060953
Log P
2.060953
Molar Refractivity
71.3292
Polarizability
26.911314
Polar Surface Area
81.86
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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