Molecule

ID:86421

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁Cl₄N₃O₃
Molecular Mass
447.09954
Exact Mass
444.95545195
Charge
0
InChI
InChI=1S/C17H11Cl4N3O3/c1-8-15(16(24-27-8)14-10(18)3-2-4-11(14)19)23-17(25)26-7-9-5-12(20)22-13(21)6-9/h2-6H,7H2,1H3,(H,23,25)
InChIKey
QESKAWJMZUOGIY-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1c(C)onc1c1c(Cl)cccc1Cl)OCc1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)NC(=O)OCc1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.444701
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.7907624
LogD (pH = 7.4)
5.790726
Log P
5.7907634
Molar Refractivity
107.698
Polarizability
41.092354
Polar Surface Area
77.25
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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