Molecule

ID:115224

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₂S₂
Molecular Mass
306.40316
Exact Mass
306.0496697
Charge
0
InChI
InChI=1S/C14H14N2O2S2/c1-8-7-11-12(20-8)13(17)16(14(19)15-11)9-3-5-10(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,15,19)
InChIKey
MYRUHVLWSZAJDC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1c(S)nc2c(c1=O)SC(C2)C
Isomeric Smiles
c12c(=O)n(c(nc1CC(S2)C)S)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
6.131006
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7141826
LogD (pH = 7.4)
1.8750352
Log P
2.7982085
Molar Refractivity
84.985
Polarizability
32.141117
Polar Surface Area
41.9
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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