Molecule
ID:84131
General Information
Molecular Formula
C₁₄H₁₄Cl₃NO₄
Molecular Mass
366.62426
Exact Mass
364.99884097
Charge
0
InChI
InChI=1S/C14H14Cl3NO4/c1-3-21-14(20)8(2)22-10-6-4-9(5-7-10)18-13(19)11(15)12(16)17/h4-8H,3H2,1-2H3,(H,18,19)
InChIKey
AYUDEACANRFKLX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(Oc1ccc(cc1)NC(=O)C(=C(Cl)Cl)Cl)C
Isomeric Smiles
N(c1ccc(cc1)OC(C(=O)OCC)C)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
13.246892
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5023081
LogD (pH = 7.4)
3.5023077
Log P
3.5023081
Molar Refractivity
97.319
Polarizability
33.195595
Polar Surface Area
64.63
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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