Molecule

ID:115219

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂S₂
Molecular Mass
244.33378
Exact Mass
244.03401963
Charge
0
InChI
InChI=1S/C9H12N2O2S2/c1-13-4-3-11-8(12)7-6(2-5-15-7)10-9(11)14/h2-5H2,1H3,(H,10,14)
InChIKey
RMQGYNGQOHEZAF-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(S)nc2c(c1=O)SCC2
Isomeric Smiles
n1(c(=O)c2c(nc1S)CCS2)CCOC
Calculated Properties
JChem
Acid pKa
6.617707
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.90860814
LogD (pH = 7.4)
0.24659945
Log P
0.93814886
Molar Refractivity
65.3197
Polarizability
24.448881
Polar Surface Area
41.9
Rotatable Bonds
3
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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