Molecule

ID:13812

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₂S₂
Molecular Mass
219.32432
Exact Mass
219.03877066
Charge
0
InChI
InChI=1S/C8H13NO2S2/c10-7(11)3-6-13-8(12)9-4-1-2-5-9/h1-6H2,(H,10,11)
InChIKey
URZBSRHINJVZFL-UHFFFAOYSA-N
Canonic Smiles
S=C(N1CCCC1)SCCC(=O)O
Isomeric Smiles
N1(C(=S)SCCC(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.6900516
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.82620436
LogD (pH = 7.4)
-0.95165205
Log P
1.6978695
Molar Refractivity
58.5437
Polarizability
22.921167
Polar Surface Area
40.54
Rotatable Bonds
4
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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