Molecule

ID:94040

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄Cl₂F₂N₂O₄S
Molecular Mass
499.3146664
Exact Mass
498.00193974
Charge
0
InChI
InChI=1S/C21H14Cl2F2N2O4S/c22-13-6-4-12(5-7-13)11-32(30,31)18-9-8-14(10-15(18)23)26-21(29)27-20(28)19-16(24)2-1-3-17(19)25/h1-10H,11H2,(H2,26,27,28,29)
InChIKey
CNXGYDPGZKXMJW-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)S(=O)(=O)Cc1ccc(cc1)Cl
Isomeric Smiles
N(c1cc(c(cc1)S(=O)(=O)Cc1ccc(cc1)Cl)Cl)C(=O)NC(=O)c1c(cccc1F)F
Calculated Properties
JChem
Acid pKa
6.291509
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.866289
LogD (pH = 7.4)
3.8488355
Log P
4.9306574
Molar Refractivity
118.4097
Polarizability
44.722958
Polar Surface Area
92.34
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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