Molecule

ID:57929

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₂O₂S
Molecular Mass
202.27396
Exact Mass
202.0775987
Charge
0
InChI
InChI=1S/C8H14N2O2S/c1-2-12-8(11)9-7(13)10-5-3-4-6-10/h2-6H2,1H3,(H,9,11,13)
InChIKey
QTNVDVQOFXZZOP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(=S)N1CCCC1
Isomeric Smiles
C(=S)(NC(=O)OCC)N1CCCC1
Calculated Properties
JChem
Acid pKa
8.58237
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3435376
LogD (pH = 7.4)
1.316579
Log P
1.3438927
Molar Refractivity
54.406
Polarizability
21.225601
Polar Surface Area
41.57
Rotatable Bonds
2
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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