Molecule

ID:30167

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂S
Molecular Mass
234.2743
Exact Mass
234.04629857
Charge
0
InChI
InChI=1S/C11H10N2O2S/c14-10(15)6-9-7-16-11(13-9)12-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)
InChIKey
CNHWQJCDAYINJA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)Nc1ccccc1
Isomeric Smiles
c1(nc(CC(=O)O)cs1)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
4.3471546
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4943945
LogD (pH = 7.4)
-0.22485122
Log P
2.4970353
Molar Refractivity
60.1615
Polarizability
23.06454
Polar Surface Area
62.22
Rotatable Bonds
4
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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