Molecule

ID:36459

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₂N₂S
Molecular Mass
287.20808
Exact Mass
286.00982475
Charge
0
InChI
InChI=1S/C12H12Cl2N2S/c1-12(2)6-7-16(11(17)15-12)9-5-3-4-8(13)10(9)14/h3-7H,1-2H3,(H,15,17)
InChIKey
WISTWCNXVCSNPT-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1cccc(c1Cl)Cl
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(c(Cl)ccc1)Cl
Calculated Properties
JChem
Acid pKa
6.3241553
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5862107
LogD (pH = 7.4)
3.8042526
Log P
4.6394944
Molar Refractivity
76.9236
Polarizability
29.133545
Polar Surface Area
15.6
Rotatable Bonds
1
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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