Molecule

ID:44679

General Information
Structure
Molecular Formula
C₁₁H₉Cl₃N₂O₃S
Molecular Mass
355.62476
Exact Mass
353.9399462
Charge
0
InChI
InChI=1S/C11H9Cl3N2O3S/c1-6-15-10(5-16(6)2)20(17,18)19-11-8(13)3-7(12)4-9(11)14/h3-5H,1-2H3
InChIKey
DOPFADAEPXCGCD-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1cn(c(n1)C)C
Isomeric Smiles
c1(S(=O)(=O)Oc2c(cc(cc2Cl)Cl)Cl)nc(n(c1)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8234725
LogD (pH = 7.4)
3.8249156
Log P
3.824934
Molar Refractivity
77.9605
Polarizability
31.006891
Polar Surface Area
61.19
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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