Molecule

ID:4202

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁Cl₃N₂O₅
Molecular Mass
487.76084
Exact Mass
486.05160482
Charge
0
InChI
InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)
InChIKey
XQTOWNDCHQJXOQ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1ccccc1Cl)Nc1cc(Cl)c(c(c1)Cl)OCCCCCCC(=O)O
Isomeric Smiles
OC(=O)CCCCCCOc1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl
Calculated Properties
JChem
Acid pKa
3.9372146
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
4.133592
LogD (pH = 7.4)
2.1082253
Log P
5.7120194
Molar Refractivity
120.0537
Polarizability
45.728905
Polar Surface Area
104.73
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.21
LOG S
-6.48
Solubility (Water)
1.62e-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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