Molecule

ID:41055

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂OS
Molecular Mass
282.789
Exact Mass
282.05936179
Charge
0
InChI
InChI=1S/C13H15ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-6,17H,7-8H2,1-2H3
InChIKey
ANDIMBCGWNMSOD-UHFFFAOYSA-N
Canonic Smiles
OCc1c(CSc2ccc(cc2)C)nn(c1Cl)C
Isomeric Smiles
c1(c(n(nc1CSc1ccc(cc1)C)C)Cl)CO
Calculated Properties
JChem
Acid pKa
14.241321
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5890532
LogD (pH = 7.4)
2.589061
Log P
2.589061
Molar Refractivity
88.6213
Polarizability
29.50712
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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