Molecule

ID:115575

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂S₂
Molecular Mass
292.37658
Exact Mass
292.03401963
Charge
0
InChI
InChI=1S/C13H12N2O2S2/c1-17-9-4-2-3-8(7-9)15-12(16)11-10(5-6-19-11)14-13(15)18/h2-4,7H,5-6H2,1H3,(H,14,18)
InChIKey
NMZOLEMMBWPFLY-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)n1c(S)nc2c(c1=O)SCC2
Isomeric Smiles
n1(c(=O)c2c(nc1S)CCS2)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
6.0946445
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3948827
LogD (pH = 7.4)
1.5488331
Log P
2.4854116
Molar Refractivity
80.517
Polarizability
30.303024
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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