Molecule

ID:18834

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂OS
Molecular Mass
212.31184
Exact Mass
212.09833414
Charge
0
InChI
InChI=1S/C10H16N2OS/c11-8-9(10-2-1-7-14-10)12-3-5-13-6-4-12/h1-2,7,9H,3-6,8,11H2
InChIKey
JYYRNJZYOMUQSA-UHFFFAOYSA-N
Canonic Smiles
NCC(c1cccs1)N1CCOCC1
Isomeric Smiles
c1(C(N2CCOCC2)CN)sccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0610816
LogD (pH = 7.4)
-0.50333995
Log P
0.87180674
Molar Refractivity
58.1851
Polarizability
23.043133
Polar Surface Area
38.49
Rotatable Bonds
3
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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