Molecule

ID:13835

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃S₂
Molecular Mass
219.28126
Exact Mass
219.00238515
Charge
0
InChI
InChI=1S/C7H9NO3S2/c1-2-4-6(11)8(3-5(9)10)7(12)13-4/h4H,2-3H2,1H3,(H,9,10)
InChIKey
PRPIIQBWDQAGMX-UHFFFAOYSA-N
Canonic Smiles
CCC1SC(=S)N(C1=O)CC(=O)O
Isomeric Smiles
C1(=O)N(C(=S)SC1CC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.834615
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.26371926
LogD (pH = 7.4)
-1.8410919
Log P
1.4050514
Molar Refractivity
53.5297
Polarizability
21.210257
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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