Molecule

ID:64060

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂O₂S
Molecular Mass
176.23668
Exact Mass
176.06194863
Charge
0
InChI
InChI=1S/C6H12N2O2S/c1-6(2,3)10-5(9)8-4(7)11/h1-3H3,(H3,7,8,9,11)
InChIKey
JKXQTODLIZBUDE-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(=S)N
Isomeric Smiles
N(C(=S)N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.655191
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.1875942
LogD (pH = 7.4)
1.164739
Log P
1.1878948
Molar Refractivity
46.1286
Polarizability
18.273645
Polar Surface Area
64.35
Rotatable Bonds
2
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
References
Bioactivity
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