Molecule

ID:113557

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₂S₂
Molecular Mass
306.40316
Exact Mass
306.0496697
Charge
0
InChI
InChI=1S/C14H14N2O2S2/c1-2-18-10-5-3-9(4-6-10)16-13(17)12-11(7-8-20-12)15-14(16)19/h3-6H,2,7-8H2,1H3,(H,15,19)
InChIKey
WMYMLNYFHPPZEN-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)n1c(S)nc2c(c1=O)SCC2
Isomeric Smiles
n1(c(=O)c2c(nc1S)CCS2)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
6.131155
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7582192
LogD (pH = 7.4)
1.9191024
Log P
2.8422196
Molar Refractivity
85.2656
Polarizability
32.140297
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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