Molecule

ID:42281

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NOS₂
Molecular Mass
261.36254
Exact Mass
261.02820598
Charge
0
InChI
InChI=1S/C13H11NOS2/c15-13-8-12(11-6-3-7-16-11)17-10-5-2-1-4-9(10)14-13/h1-7,12H,8H2,(H,14,15)
InChIKey
LPKPHUUDFDWNPG-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(Sc2c(N1)cccc2)c1cccs1
Isomeric Smiles
S1C(CC(=O)Nc2c1cccc2)c1sccc1
Calculated Properties
JChem
Acid pKa
13.059337
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2670808
LogD (pH = 7.4)
3.2670798
Log P
3.2670808
Molar Refractivity
73.1683
Polarizability
27.611675
Polar Surface Area
29.1
Rotatable Bonds
1
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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