Molecule

ID:118171

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂OS
Molecular Mass
282.789
Exact Mass
282.05936179
Charge
0
InChI
InChI=1S/C13H15ClN2OS/c1-8-5-9(14)6-11-12(8)16-13(18-11)15-7-10-3-2-4-17-10/h5-6,10H,2-4,7H2,1H3,(H,15,16)
InChIKey
PTUAVKAEKINLCT-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c2c(c1)sc(n2)NCC1CCCO1
Isomeric Smiles
n1c(sc2c1c(cc(c2)Cl)C)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
14.915232
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8018374
LogD (pH = 7.4)
3.8064952
Log P
3.806555
Molar Refractivity
74.8965
Polarizability
29.552856
Polar Surface Area
34.15
Rotatable Bonds
3
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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