Molecule
ID:83933
General Information
Molecular Formula
C₂₄H₂₀Cl₃N₃O₃
Molecular Mass
504.7929
Exact Mass
503.05702456
Charge
0
InChI
InChI=1S/C24H19Cl2N3O3.ClH/c1-15-9-11-28(12-10-15)22-21(27-17-5-8-19(25)20(26)13-17)23(30)29(24(22)31)14-16-3-6-18(32-2)7-4-16;/h3-13H,14H2,1-2H3;1H
InChIKey
INRLAYMIEPPZLS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN1C(=O)C(=C(C1=O)[n+]1ccc(cc1)C)Nc1ccc(c(c1)Cl)Cl.[Cl-]
Isomeric Smiles
N1(C(=O)C(=C(C1=O)Nc1cc(c(cc1)Cl)Cl)[n+]1ccc(cc1)C)Cc1ccc(cc1)OC.[Cl-]
Calculated Properties
JChem
Acid pKa
9.443377
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.07350824
LogD (pH = 7.4)
0.06983856
Log P
0.07355525
Molar Refractivity
127.6952
Polarizability
47.64865
Polar Surface Area
62.52
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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