Molecule

ID:41054

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₂N₂OS
Molecular Mass
303.20748
Exact Mass
302.00473937
Charge
0
InChI
InChI=1S/C12H12Cl2N2OS/c1-16-12(14)10(6-17)11(15-16)7-18-9-4-2-8(13)3-5-9/h2-5,17H,6-7H2,1H3
InChIKey
FMYVYHPKOMLDPJ-UHFFFAOYSA-N
Canonic Smiles
OCc1c(CSc2ccc(cc2)Cl)nn(c1Cl)C
Isomeric Smiles
c1(c(n(nc1CSc1ccc(Cl)cc1)C)Cl)CO
Calculated Properties
JChem
Acid pKa
14.241321
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6796763
LogD (pH = 7.4)
2.6796842
Log P
2.6796844
Molar Refractivity
88.3849
Polarizability
29.648577
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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