Molecule

ID:11524

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂O₃S
Molecular Mass
192.23608
Exact Mass
192.05686325
Charge
0
InChI
InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)
InChIKey
DEWDMTSMCKXBNP-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC(=O)N
Isomeric Smiles
C(=O)(NC(C(=O)O)CCSC)N
Calculated Properties
JChem
Acid pKa
3.9426732
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.0065744
LogD (pH = 7.4)
-3.6330047
Log P
-0.44198188
Molar Refractivity
45.7065
Polarizability
17.831081
Polar Surface Area
92.42
Rotatable Bonds
5
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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