Molecule

ID:133591

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c1-2-9-10(14)13(11(15)12-9)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)
InChIKey
HIDHIQVHRMAIHA-UHFFFAOYSA-N
Canonic Smiles
CCC1NC(=S)N(C1=O)c1ccccc1
Isomeric Smiles
CCC1C(=O)N(C(=S)N1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.6579
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.41257
LogD (pH = 7.4)
2.4125464
Log P
2.4125702
Molar Refractivity
62.7292
Polarizability
24.582548
Polar Surface Area
32.34
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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