Molecule

ID:24147

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂Cl₂N₂OS
Molecular Mass
313.28688
Exact Mass
312.08298969
Charge
0
InChI
InChI=1S/C12H20N2OS.2ClH/c1-3-12(16-10-1)11-13-4-2-5-14-6-8-15-9-7-14;;/h1,3,10,13H,2,4-9,11H2;2*1H
InChIKey
LBACWIJUSDJRGR-UHFFFAOYSA-N
Canonic Smiles
C(NCc1cccs1)CCN1CCOCC1.Cl.Cl
Isomeric Smiles
N1(CCCNCc2cccs2)CCOCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.5141828
LogD (pH = 7.4)
-0.72704476
Log P
1.3045799
Molar Refractivity
68.1549
Polarizability
26.72394
Polar Surface Area
24.5
Rotatable Bonds
6
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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