Molecule

ID:79924

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClNO₂S
Molecular Mass
323.83762
Exact Mass
323.0746775
Charge
0
InChI
InChI=1S/C16H17NO2S.ClH/c17-15(13-14-7-3-1-4-8-14)11-12-20(18,19)16-9-5-2-6-10-16;/h1-12,15H,13,17H2;1H/t15-;/m1./s1
InChIKey
KNAGGDQMEXGKKF-XFULWGLBSA-N
Canonic Smiles
N[C@@H](Cc1ccccc1)/C=C/S(=O)(=O)c1ccccc1.Cl
Isomeric Smiles
N[C@@H](Cc1ccccc1)/C=C/S(=O)(=O)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
19.288006
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.16092516
LogD (pH = 7.4)
1.368552
Log P
2.6177857
Molar Refractivity
81.7417
Polarizability
32.642742
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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