Molecule

ID:73374

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈ClNO₄S
Molecular Mass
403.87922
Exact Mass
403.06450674
Charge
0
InChI
InChI=1S/C20H18ClNO4S/c1-3-26-20(23)17-18(15-10-6-4-7-11-15)22(16-12-8-5-9-13-16)14(2)19(17)27(21,24)25/h4-13H,3H2,1-2H3
InChIKey
XHPUIRDXHSDLGV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(c2ccccc2)n(c(c1S(=O)(=O)Cl)C)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(c(c(c1c1ccccc1)C(=O)OCC)S(=O)(=O)Cl)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.4875
LogD (pH = 7.4)
4.4875
Log P
4.4875
Molar Refractivity
116.9419
Polarizability
43.30108
Polar Surface Area
65.37
Rotatable Bonds
6
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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