Molecule

ID:75958

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂Cl₂N₂OS
Molecular Mass
279.18608
Exact Mass
278.00473937
Charge
0
InChI
InChI=1S/C10H9ClN2S.ClH.H2O/c11-8-3-1-2-7(4-8)10-13-9(5-12)6-14-10;;/h1-4,6H,5,12H2;1H;1H2
InChIKey
SYKQAMBYYFRYFW-UHFFFAOYSA-N
Canonic Smiles
NCc1csc(n1)c1cccc(c1)Cl.O.Cl
Isomeric Smiles
s1cc(CN)nc1c1cc(ccc1)Cl.O.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.10406848
LogD (pH = 7.4)
1.5588499
Log P
2.4680939
Molar Refractivity
69.124
Polarizability
23.606022
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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