Molecule

ID:36456

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂S
Molecular Mass
266.7896
Exact Mass
266.06444717
Charge
0
InChI
InChI=1S/C13H15ClN2S/c1-9-10(14)5-4-6-11(9)16-8-7-13(2,3)15-12(16)17/h4-8H,1-3H3,(H,15,17)
InChIKey
RIKGOUGVYVIRLB-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1cccc(c1C)Cl
Isomeric Smiles
N1(C(=NC(C=C1)(C)C)S)c1c(c(Cl)ccc1)C
Calculated Properties
JChem
Acid pKa
6.6660147
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4735065
LogD (pH = 7.4)
3.9380941
Log P
4.5056367
Molar Refractivity
77.16
Polarizability
28.975891
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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