Molecule

ID:55627

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄Cl₂N₂OS
Molecular Mass
245.16986
Exact Mass
244.02038944
Charge
0
InChI
InChI=1S/C7H12N2OS.2ClH/c1-6-4-9-7(11-6)5-8-2-3-10;;/h4,8,10H,2-3,5H2,1H3;2*1H
InChIKey
GDHAYZLRQOXXRH-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1ncc(s1)C.Cl.Cl
Isomeric Smiles
n1c(sc(c1)C)CNCCO.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.601501
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7455629
LogD (pH = 7.4)
-0.12532443
Log P
0.21931268
Molar Refractivity
45.19
Polarizability
17.558928
Polar Surface Area
45.15
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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