Molecule

ID:13961

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉NO₂S₂
Molecular Mass
261.40406
Exact Mass
261.08572085
Charge
0
InChI
InChI=1S/C11H19NO2S2/c1-11(2,9(13)14)16-10(15)12-7-5-3-4-6-8-12/h3-8H2,1-2H3,(H,13,14)
InChIKey
QFCXAXDOANVCCO-UHFFFAOYSA-N
Canonic Smiles
S=C(N1CCCCCC1)SC(C(=O)O)(C)C
Isomeric Smiles
N1(C(=S)SC(C(=O)O)(C)C)CCCCCC1
Calculated Properties
JChem
Acid pKa
4.5982566
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1919446
LogD (pH = 7.4)
0.41605893
Log P
3.1439683
Molar Refractivity
72.3519
Polarizability
28.440327
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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