Molecule
ID:78905
General Information
Molecular Formula
C₁₅H₈Cl₅NO₂
Molecular Mass
411.49452
Exact Mass
408.8997669
Charge
0
InChI
InChI=1S/C15H8Cl5NO2/c16-8-5-6-11(9(17)7-8)23-12-4-2-1-3-10(12)21-15(22)13(18)14(19)20/h1-7H,(H,21,22)
InChIKey
WGGGGGYWDXCQPM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Oc1ccccc1NC(=O)C(=C(Cl)Cl)Cl
Isomeric Smiles
N(c1ccccc1Oc1ccc(cc1Cl)Cl)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.416892
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.818906
LogD (pH = 7.4)
5.8188667
Log P
5.8189063
Molar Refractivity
106.61
Polarizability
36.62398
Polar Surface Area
38.33
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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