Molecule
ID:84064
General Information
Molecular Formula
C₁₈H₁₄Cl₃NO₃
Molecular Mass
398.66766
Exact Mass
397.00392635
Charge
0
InChI
InChI=1S/C18H14Cl3NO3/c1-22(2)18(24)25-17-11(9-12(19)10-15(17)21)7-8-16(23)13-5-3-4-6-14(13)20/h3-10H,1-2H3
InChIKey
LITPQFXWQKETJH-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(/C=C/C(=O)c2ccccc2Cl)c(c(c1)Cl)OC(=O)N(C)C
Isomeric Smiles
O(c1c(cc(cc1/C=C/C(=O)c1ccccc1Cl)Cl)Cl)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
15.380827
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.423527
LogD (pH = 7.4)
5.423527
Log P
5.423527
Molar Refractivity
100.8939
Polarizability
38.447834
Polar Surface Area
46.61
Rotatable Bonds
5
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
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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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