Molecule

ID:13962

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₂S₂
Molecular Mass
247.37748
Exact Mass
247.07007079
Charge
0
InChI
InChI=1S/C10H17NO2S2/c1-8(9(12)13)15-10(14)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3,(H,12,13)
InChIKey
IYNFJAREUQGZPT-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)SC(=S)N1CCCCCC1
Isomeric Smiles
N1(C(=S)SC(C(=O)O)C)CCCCCC1
Calculated Properties
JChem
Acid pKa
4.5993643
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7601607
LogD (pH = 7.4)
-0.015775139
Log P
2.7112024
Molar Refractivity
67.6386
Polarizability
26.600073
Polar Surface Area
40.54
Rotatable Bonds
3
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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