Molecule

ID:42342

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₂N₂OS
Molecular Mass
303.20748
Exact Mass
302.00473937
Charge
0
InChI
InChI=1S/C12H12Cl2N2OS/c1-16-9(6-17)5-15-12(16)18-7-8-2-3-10(13)11(14)4-8/h2-5,17H,6-7H2,1H3
InChIKey
LVZNMUDPCCIPAJ-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1C)SCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(n(c(cn1)CO)C)SCc1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
14.42433
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.307905
LogD (pH = 7.4)
3.371468
Log P
3.3723547
Molar Refractivity
77.1065
Polarizability
29.667843
Polar Surface Area
38.05
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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