Molecule

ID:50070

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O₃S
Molecular Mass
304.79298
Exact Mass
304.06484109
Charge
0
InChI
InChI=1S/C12H17ClN2O3S/c13-11-2-1-10(7-12(11)14)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8,14H2
InChIKey
HFPFXHCCYQDNPF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1N)S(=O)(=O)NCC1CCOCC1
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)Cl)N)NCC1CCOCC1
Calculated Properties
JChem
Acid pKa
9.703654
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9998163
LogD (pH = 7.4)
0.99795103
Log P
0.9998582
Molar Refractivity
75.9113
Polarizability
29.71333
Polar Surface Area
81.42
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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