Molecule

ID:50271

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂OS
Molecular Mass
196.26938
Exact Mass
196.06703401
Charge
0
InChI
InChI=1S/C9H12N2OS/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2
InChIKey
KUKGMDPEGDZCTL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)N1CCNCC1
Isomeric Smiles
C(=O)(c1sccc1)N1CCNCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.6257849
LogD (pH = 7.4)
0.08809874
Log P
0.6481913
Molar Refractivity
52.5751
Polarizability
20.0151
Polar Surface Area
32.34
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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