Molecule

ID:38303

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₃S
Molecular Mass
333.78938
Exact Mass
333.02264193
Charge
0
InChI
InChI=1S/C16H12ClNO3S/c17-10-16(19)14-11-18(15-9-5-4-8-13(14)15)22(20,21)12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKey
HLJHNJQICSDMIT-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
Isomeric Smiles
n1(cc(c2ccccc12)C(=O)CCl)S(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.819555
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.096373
LogD (pH = 7.4)
3.096373
Log P
3.096373
Molar Refractivity
85.3208
Polarizability
34.809666
Polar Surface Area
56.14
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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