Molecule

ID:62930

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₄
Molecular Mass
293.70238
Exact Mass
293.04548555
Charge
0
InChI
InChI=1S/C14H12ClNO4/c1-2-19-10-3-5-11(6-4-10)20-13-12(14(17)18)7-9(15)8-16-13/h3-8H,2H2,1H3,(H,17,18)
InChIKey
VJKFXCBYZIKRNM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)Oc1ncc(cc1C(=O)O)Cl
Isomeric Smiles
c1(c(ncc(c1)Cl)Oc1ccc(cc1)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.394037
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1739914
LogD (pH = 7.4)
0.41848782
Log P
3.3110824
Molar Refractivity
73.7282
Polarizability
28.398531
Polar Surface Area
68.65
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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