Molecule

ID:44324

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂OS
Molecular Mass
222.30666
Exact Mass
222.08268408
Charge
0
InChI
InChI=1S/C11H14N2OS/c1-8(14)13-10-4-2-9(3-5-10)11-12-6-7-15-11/h2-5,11-12H,6-7H2,1H3,(H,13,14)
InChIKey
UTUASLMFNMSSIQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)C1NCCS1
Isomeric Smiles
C1(NCCS1)c1ccc(NC(=O)C)cc1
Calculated Properties
JChem
Acid pKa
14.350194
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.995563
LogD (pH = 7.4)
0.72652274
Log P
1.3279884
Molar Refractivity
64.3045
Polarizability
24.591492
Polar Surface Area
41.13
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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