Molecule

ID:55532

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄Cl₂N₂OS
Molecular Mass
245.16986
Exact Mass
244.02038944
Charge
0
InChI
InChI=1S/C7H12N2OS.2ClH/c1-10-4-2-8-6-7-9-3-5-11-7;;/h3,5,8H,2,4,6H2,1H3;2*1H
InChIKey
QCWNZCFNGDDIFV-UHFFFAOYSA-N
Canonic Smiles
COCCNCc1nccs1.Cl.Cl
Isomeric Smiles
n1c(scc1)CNCCOC.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5871531
LogD (pH = 7.4)
-0.0429211
Log P
0.21657836
Molar Refractivity
44.8849
Polarizability
17.706656
Polar Surface Area
34.15
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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