Molecule

ID:4204

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀Cl₂N₂O₅
Molecular Mass
439.2892
Exact Mass
438.07492711
Charge
0
InChI
InChI=1S/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)
InChIKey
FCEMCUPAYRPTLS-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1ccc(c(c1C)C)OCCCC(=O)O
Isomeric Smiles
c1cc(c(Cl)cc1Cl)C(=O)NC(=O)Nc1ccc(OCCCC(=O)O)c(c1C)C
Calculated Properties
JChem
Acid pKa
4.2824435
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.5519187
LogD (pH = 7.4)
1.4193761
Log P
4.8011117
Molar Refractivity
111.5283
Polarizability
41.784435
Polar Surface Area
104.73
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.02
LOG S
-5.36
Solubility (Water)
1.92e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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