Molecule

ID:59524

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₃S
Molecular Mass
256.32134
Exact Mass
256.08816338
Charge
0
InChI
InChI=1S/C11H16N2O3S/c1-4-5-13-10(14)8-6(2)7(9(12)17-8)11(15)16-3/h4-5,12H2,1-3H3,(H,13,14)
InChIKey
BXBMEMUCJVDNRO-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1sc(c(c1C)C(=O)OC)N
Isomeric Smiles
s1c(c(c(c1C(=O)NCCC)C)C(=O)OC)N
Calculated Properties
JChem
Acid pKa
14.825545
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3437421
LogD (pH = 7.4)
2.3437424
Log P
2.3437424
Molar Refractivity
67.1224
Polarizability
24.783619
Polar Surface Area
81.42
Rotatable Bonds
5
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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