Molecule

ID:4205

General Information
Structure
Molecular Formula
C₂₀H₂₀Cl₂N₂O₅
Molecular Mass
439.2892
Exact Mass
438.07492711
Charge
0
InChI
InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)
InChIKey
NJJIFGCFUDDBSP-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1cccc(c1C)OCCCCC(=O)O
Isomeric Smiles
c1cc(c(Cl)cc1Cl)C(=O)NC(=O)Nc1cccc(OCCCCC(=O)O)c1C
Calculated Properties
JChem
Acid pKa
4.1864767
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.3922484
LogD (pH = 7.4)
1.2764858
Log P
4.732259
Molar Refractivity
111.0881
Polarizability
41.85791
Polar Surface Area
104.73
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.23
LOG S
-5.72
Solubility (Water)
8.36e-04 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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