Molecule

ID:125949

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₃S
Molecular Mass
284.3745
Exact Mass
284.11946351
Charge
0
InChI
InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)
InChIKey
QTGIAADRBBLJGA-UHFFFAOYSA-N
Canonic Smiles
CCCNC(C(=O)Nc1c(C)csc1C(=O)OC)C
Isomeric Smiles
O=C(Nc1c(scc1C)C(=O)OC)C(NCCC)C
Calculated Properties
JChem
Acid pKa
11.217893
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3348776
LogD (pH = 7.4)
1.9435351
Log P
3.247281
Molar Refractivity
76.7782
Polarizability
28.996845
Polar Surface Area
67.43
Rotatable Bonds
7
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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