Molecule

ID:55119

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆Cl₂N₂S
Molecular Mass
255.20774
Exact Mass
254.04112488
Charge
0
InChI
InChI=1S/C9H14N2S.2ClH/c10-6-5-9-11-7-3-1-2-4-8(7)12-9;;/h1-6,10H2;2*1H
InChIKey
ZPJDDZJQZTXSIX-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c(s1)CCCC2.Cl.Cl
Isomeric Smiles
s1c(nc2c1CCCC2)CCN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4575632
LogD (pH = 7.4)
-0.47433797
Log P
1.5265958
Molar Refractivity
50.7627
Polarizability
19.703049
Polar Surface Area
38.91
Rotatable Bonds
2
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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