Molecule

ID:81765

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈Cl₃NO₂S
Molecular Mass
430.77572
Exact Mass
429.01238286
Charge
0
InChI
InChI=1S/C19H18Cl3NO2S/c1-10(24)16-13(23-18(25)15(20)17(21)22)9-14(26-16)11-5-7-12(8-6-11)19(2,3)4/h5-9H,1-4H3,(H,23,25)
InChIKey
FCCXCYGAJNQALA-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1cc(sc1C(=O)C)c1ccc(cc1)C(C)(C)C)Cl)Cl
Isomeric Smiles
s1c(c(cc1c1ccc(cc1)C(C)(C)C)NC(=O)C(=C(Cl)Cl)Cl)C(=O)C
Calculated Properties
JChem
Acid pKa
11.179979
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.420046
LogD (pH = 7.4)
6.419978
Log P
6.4200463
Molar Refractivity
121.6385
Polarizability
43.01346
Polar Surface Area
46.17
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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