Molecule

ID:91770

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NOS
Molecular Mass
217.28684
Exact Mass
217.05613498
Charge
0
InChI
InChI=1S/C12H11NOS/c1-9(14)13-11-6-4-10(5-7-11)12-3-2-8-15-12/h2-8H,1H3,(H,13,14)
InChIKey
APWDLDHMDGYFLF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)c1cccs1
Isomeric Smiles
s1c(ccc1)c1ccc(cc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
14.128044
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6353295
LogD (pH = 7.4)
2.6353295
Log P
2.6353295
Molar Refractivity
62.9471
Polarizability
24.81927
Polar Surface Area
29.1
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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