Molecule

ID:81640

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁Cl₃N₂O₃S
Molecular Mass
405.68344
Exact Mass
403.95559626
Charge
0
InChI
InChI=1S/C15H11Cl3N2O3S/c1-23-8-4-2-7(3-5-8)10-6-9(12(24-10)14(19)21)20-15(22)11(16)13(17)18/h2-6H,1H3,(H2,19,21)(H,20,22)
InChIKey
JEYBELVZEQDQJE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cc(c(s1)C(=O)N)NC(=O)C(=C(Cl)Cl)Cl
Isomeric Smiles
s1c(c(cc1c1ccc(cc1)OC)NC(=O)C(=C(Cl)Cl)Cl)C(=O)N
Calculated Properties
JChem
Acid pKa
11.071305
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0103106
LogD (pH = 7.4)
4.0102243
Log P
4.0103116
Molar Refractivity
108.1114
Polarizability
37.457333
Polar Surface Area
81.42
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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