Molecule

ID:128784

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃S
Molecular Mass
256.32134
Exact Mass
256.08816338
Charge
0
InChI
InChI=1S/C11H16N2O3S/c1-12-8(7-9(14)15)17-11(10(12)16)13-5-3-2-4-6-13/h7,11H,2-6H2,1H3,(H,14,15)
InChIKey
NQFBZYYUAFJYNS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C\1/SC(C(=O)N1C)N1CCCCC1
Isomeric Smiles
CN1/C(=C\C(=O)O)/SC(C1=O)N1CCCCC1
Calculated Properties
JChem
Acid pKa
3.538298
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.78153104
LogD (pH = 7.4)
-2.0110154
Log P
-0.6617228
Molar Refractivity
75.9793
Polarizability
25.67621
Polar Surface Area
60.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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