Molecule

ID:55635

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄Cl₂N₂OS
Molecular Mass
245.16986
Exact Mass
244.02038944
Charge
0
InChI
InChI=1S/C7H12N2OS.2ClH/c1-6(10)4-8-5-7-9-2-3-11-7;;/h2-3,6,8,10H,4-5H2,1H3;2*1H
InChIKey
LIPHBNXWJDQPNG-UHFFFAOYSA-N
Canonic Smiles
CC(CNCc1nccs1)O.Cl.Cl
Isomeric Smiles
n1c(scc1)CNCC(O)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.295902
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0200036
LogD (pH = 7.4)
-0.38167068
Log P
-0.00997311
Molar Refractivity
44.5525
Polarizability
17.636532
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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