Molecule

ID:55629

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆Cl₂N₂OS
Molecular Mass
259.19644
Exact Mass
258.0360395
Charge
0
InChI
InChI=1S/C8H14N2OS.2ClH/c1-7-5-10-8(12-7)6-9-3-2-4-11;;/h5,9,11H,2-4,6H2,1H3;2*1H
InChIKey
HLBJEDLVFSZNSK-UHFFFAOYSA-N
Canonic Smiles
OCCCNCc1ncc(s1)C.Cl.Cl
Isomeric Smiles
n1c(sc(c1)C)CNCCCO.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.933821
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9402359
LogD (pH = 7.4)
-0.23766147
Log P
0.2792724
Molar Refractivity
50.0554
Polarizability
19.391962
Polar Surface Area
45.15
Rotatable Bonds
5
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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