Molecule

ID:36463

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₂N₂S
Molecular Mass
287.20808
Exact Mass
286.00982475
Charge
0
InChI
InChI=1S/C12H12Cl2N2S/c1-12(2)3-4-16(11(17)15-12)10-6-8(13)5-9(14)7-10/h3-7H,1-2H3,(H,15,17)
InChIKey
UKGXCDNWAXJPMA-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1cc(Cl)cc(c1)Cl
Isomeric Smiles
C1(=NC(C=CN1c1cc(cc(c1)Cl)Cl)(C)C)S
Calculated Properties
JChem
Acid pKa
6.3449244
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.595506
LogD (pH = 7.4)
3.8357513
Log P
4.5451384
Molar Refractivity
76.9236
Polarizability
29.09859
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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