Molecule

ID:41336

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄Cl₂N₂O₄
Molecular Mass
333.16726
Exact Mass
332.0330623
Charge
0
InChI
InChI=1S/C13H14Cl2N2O4/c1-21-12(19)11-5-8(18)6-17(11)13(20)16-7-2-3-9(14)10(15)4-7/h2-4,8,11,18H,5-6H2,1H3,(H,16,20)
InChIKey
APXIFYRYSQKXML-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CC(CN1C(=O)Nc1ccc(c(c1)Cl)Cl)O
Isomeric Smiles
N1(C(=O)Nc2cc(c(cc2)Cl)Cl)C(C(=O)OC)CC(C1)O
Calculated Properties
JChem
Acid pKa
13.029119
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6267856
LogD (pH = 7.4)
1.6267847
Log P
1.6267856
Molar Refractivity
78.4586
Polarizability
30.181496
Polar Surface Area
78.87
Rotatable Bonds
3
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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