Molecule

ID:79906

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀ClNO₂S
Molecular Mass
289.8214
Exact Mass
289.09032757
Charge
0
InChI
InChI=1S/C13H19NO2S.ClH/c1-11(2)10-12(14)8-9-17(15,16)13-6-4-3-5-7-13;/h3-9,11-12H,10,14H2,1-2H3;1H/t12-;/m1./s1
InChIKey
GCAPJUDUXIQZLD-UTONKHPSSA-N
Canonic Smiles
N[C@@H](CC(C)C)/C=C/S(=O)(=O)c1ccccc1.Cl
Isomeric Smiles
N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(C)C.Cl
Calculated Properties
JChem
Acid pKa
19.339123
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.70054847
LogD (pH = 7.4)
0.5807191
Log P
2.2155695
Molar Refractivity
70.7963
Polarizability
28.640638
Polar Surface Area
60.16
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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