Molecule

ID:58700

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂OS
Molecular Mass
218.2749
Exact Mass
218.05138395
Charge
0
InChI
InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
InChIKey
PNXBXCRWXNESOV-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(Cc2ccccc2)nc([nH]1)S
Isomeric Smiles
c1c(nc([nH]c1=O)S)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
6.76942
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.315155
LogD (pH = 7.4)
1.7306768
Log P
2.3362265
Molar Refractivity
63.0561
Polarizability
23.58374
Polar Surface Area
41.46
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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