Molecule

ID:116664

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClNO₄
Molecular Mass
319.73966
Exact Mass
319.06113561
Charge
0
InChI
InChI=1S/C16H14ClNO4/c1-3-22-16(21)11-9(2)18-13(14(19)15(17)20)12(11)10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3
InChIKey
QTIJVFKSHNIUPW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]c(c1c1ccccc1)C(=O)C(=O)Cl
Isomeric Smiles
c1(c(c(c([nH]1)C)C(=O)OCC)c1ccccc1)C(=O)C(=O)Cl
Calculated Properties
JChem
Acid pKa
9.354697
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2307208
LogD (pH = 7.4)
3.2265704
Log P
3.230774
Molar Refractivity
83.8103
Polarizability
32.70524
Polar Surface Area
76.23
Rotatable Bonds
6
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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