Molecule

ID:13834

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃S₂
Molecular Mass
233.30784
Exact Mass
233.01803522
Charge
0
InChI
InChI=1S/C8H11NO3S2/c1-4(2)6(7(11)12)9-5(10)3-14-8(9)13/h4,6H,3H2,1-2H3,(H,11,12)
InChIKey
CAFMKIQOSYUXLI-UHFFFAOYSA-N
Canonic Smiles
CC(C(N1C(=S)SCC1=O)C(=O)O)C
Isomeric Smiles
N1(C(C(C)C)C(=O)O)C(=O)CSC1=S
Calculated Properties
JChem
Acid pKa
3.8720968
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.13742343
LogD (pH = 7.4)
-1.4577593
Log P
1.7700242
Molar Refractivity
58.0013
Polarizability
23.03859
Polar Surface Area
57.61
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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