Molecule

ID:91889

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆N₂O₂S
Molecular Mass
204.28984
Exact Mass
204.09324876
Charge
0
InChI
InChI=1S/C8H16N2O2S/c1-8(2,3)12-7(11)10-5-4-6(9)13/h4-5H2,1-3H3,(H2,9,13)(H,10,11)
InChIKey
OBDMXQCRRWGEQM-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCCC(=S)N
Isomeric Smiles
N(CCC(=S)N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.822528
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.66456157
LogD (pH = 7.4)
0.664563
Log P
0.6645615
Molar Refractivity
55.3889
Polarizability
21.939184
Polar Surface Area
64.35
Rotatable Bonds
5
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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