Molecule

ID:60025

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂OS
Molecular Mass
222.30666
Exact Mass
222.08268408
Charge
0
InChI
InChI=1S/C11H14N2OS/c12-10-4-2-1-3-9(10)11(14)13-5-7-15-8-6-13/h1-4H,5-8,12H2
InChIKey
UDVONXCOUFYWGZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1C(=O)N1CCSCC1
Isomeric Smiles
C(=O)(c1c(N)cccc1)N1CCSCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4526079
LogD (pH = 7.4)
1.4534602
Log P
1.4534711
Molar Refractivity
64.9903
Polarizability
24.000072
Polar Surface Area
46.33
Rotatable Bonds
1
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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