Molecule

ID:13811

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₂S₂
Molecular Mass
219.32432
Exact Mass
219.03877066
Charge
0
InChI
InChI=1S/C8H13NO2S2/c1-6(7(10)11)13-8(12)9-4-2-3-5-9/h6H,2-5H2,1H3,(H,10,11)
InChIKey
HKLKLWSFCZPILB-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)SC(=S)N1CCCC1
Isomeric Smiles
N1(C(=S)SC(C(=O)O)C)CCCC1
Calculated Properties
JChem
Acid pKa
4.4877334
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.77082497
LogD (pH = 7.4)
-0.99680877
Log P
1.8220651
Molar Refractivity
58.4366
Polarizability
22.924164
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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