Molecule

ID:3049

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)/t4-/m1/s1
InChIKey
DEWDMTSMCKXBNP-SCSAIBSYSA-N
Canonic Smiles
CSCC[C@H](C(=O)O)NC(=O)N
Isomeric Smiles
CSCC[C@@H](NC(=O)N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.63
LogD (pH = 5.5)
-2.01
Log P
-0.44
Rotatable Bonds
5
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.94
Polar Surface Area
92.42
Polarizability
18.93
Molar Refractivity
45.71
LOG S
-0.95
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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