Molecule

ID:35979

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂OS
Molecular Mass
282.789
Exact Mass
282.05936179
Charge
0
InChI
InChI=1S/C13H15ClN2OS/c1-13(2)6-7-16(12(18)15-13)9-4-5-11(17-3)10(14)8-9/h4-8H,1-3H3,(H,15,18)
InChIKey
HMFTWBKXLOBZIV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cl)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1cc(c(cc1)OC)Cl)(C)C)S
Calculated Properties
JChem
Acid pKa
6.5591583
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8145258
LogD (pH = 7.4)
3.2388215
Log P
3.8542027
Molar Refractivity
78.582
Polarizability
29.755772
Polar Surface Area
24.83
Rotatable Bonds
2
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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