Molecule

ID:87374

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₂OS
Molecular Mass
226.33842
Exact Mass
226.11398421
Charge
0
InChI
InChI=1S/C11H18N2OS/c1-12-8-10-2-3-11(15-10)9-13-4-6-14-7-5-13/h2-3,12H,4-9H2,1H3
InChIKey
LJPRPFHZPNCEIQ-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(s1)CN1CCOCC1
Isomeric Smiles
O1CCN(CC1)Cc1ccc(s1)CNC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.907673
LogD (pH = 7.4)
-0.46568972
Log P
1.2998117
Molar Refractivity
63.5972
Polarizability
24.882246
Polar Surface Area
24.5
Rotatable Bonds
4
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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