Molecule

ID:24149

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClNOS
Molecular Mass
269.79024
Exact Mass
269.06411282
Charge
0
InChI
InChI=1S/C13H15NOS.ClH/c15-13(11-5-2-1-3-6-11)10-14-9-12-7-4-8-16-12;/h1-8,13-15H,9-10H2;1H
InChIKey
CYXVBMUYLHZKAF-UHFFFAOYSA-N
Canonic Smiles
OC(c1ccccc1)CNCc1cccs1.Cl
Isomeric Smiles
c1(C(CNCc2cccs2)O)ccccc1.Cl
Calculated Properties
JChem
Acid pKa
14.119983
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.4467969
LogD (pH = 7.4)
1.0942146
Log P
2.5386143
Molar Refractivity
66.771
Polarizability
26.237991
Polar Surface Area
32.26
Rotatable Bonds
5
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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