Molecule

ID:57930

General Information
Structure
Molecular Formula
C₈H₁₄N₂O₃S
Molecular Mass
218.27336
Exact Mass
218.07251332
Charge
0
InChI
InChI=1S/C8H14N2O3S/c1-2-13-8(11)9-7(14)10-3-5-12-6-4-10/h2-6H2,1H3,(H,9,11,14)
InChIKey
GJSLGIVNGKJHRG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(=S)N1CCOCC1
Isomeric Smiles
C(=S)(NC(=O)OCC)N1CCOCC1
Calculated Properties
JChem
Acid pKa
8.574371
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7192331
LogD (pH = 7.4)
0.6917896
Log P
0.7195948
Molar Refractivity
55.9395
Polarizability
21.949009
Polar Surface Area
50.8
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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