Molecule

ID:1852

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₄Cl₂N₄O₄
Molecular Mass
503.37776
Exact Mass
502.11746063
Charge
0
InChI
InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)
InChIKey
MWWXABBBAPKJDX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c1cc2c([nH]1)ccc(c2)Cl
Isomeric Smiles
Clc1cc2c([nH]c(c2)C(=O)NCCOCCOCCNC(=O)c2cc3c([nH]2)ccc(Cl)c3)cc1
Calculated Properties
JChem
Acid pKa
11.952159
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
3.0752637
LogD (pH = 7.4)
3.0752532
Log P
3.075264
Molar Refractivity
131.7218
Polarizability
52.18367
Polar Surface Area
108.24
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.67
LOG S
-5.28
Solubility (Water)
2.63e-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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