Molecule

ID:13727

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NOS
Molecular Mass
181.25474
Exact Mass
181.05613498
Charge
0
InChI
InChI=1S/C9H11NOS/c1-7(11)10-8-4-3-5-9(6-8)12-2/h3-6H,1-2H3,(H,10,11)
InChIKey
DFRHNWNBWOIBRW-UHFFFAOYSA-N
Canonic Smiles
CSc1cccc(c1)NC(=O)C
Isomeric Smiles
CSc1cc(ccc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
14.12824
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8391733
LogD (pH = 7.4)
1.8391732
Log P
1.8391733
Molar Refractivity
53.6799
Polarizability
20.08983
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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