Molecule

ID:79127

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈Cl₄N₂O₃
Molecular Mass
406.04762
Exact Mass
403.92890285
Charge
0
InChI
InChI=1S/C15H8Cl4N2O3/c16-8-1-3-12(10(17)5-8)24-13-4-2-9(6-21-13)20-7-11(18)14(19)15(22)23/h1-7H,(H,22,23)
InChIKey
NYIQQSLPBHLHKG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Oc1ccc(cn1)/N=C/C(=C(/C(=O)O)\Cl)/Cl
Isomeric Smiles
n1cc(ccc1Oc1ccc(cc1Cl)Cl)/N=C/C(=C(/C(=O)O)\Cl)/Cl
Calculated Properties
JChem
Acid pKa
2.7509968
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1378083
LogD (pH = 7.4)
1.3272501
Log P
4.8252945
Molar Refractivity
96.0168
Polarizability
35.786163
Polar Surface Area
71.78
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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