Molecule

ID:80322

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄Cl₃N₅O₄
Molecular Mass
540.82676
Exact Mass
539.08938731
Charge
0
InChI
InChI=1S/C23H24Cl3N5O4/c1-17-27-14-20(31(33)34)30(17)12-13-35-22(32)28-21(23(24,25)26)29(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,14,21H,12-13,15-16H2,1H3,(H,28,32)
InChIKey
FEELVKXQLZRVSE-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(Cl)(Cl)Cl)N(Cc1ccccc1)Cc1ccccc1)OCCn1c(C)ncc1[N+](=O)[O-]
Isomeric Smiles
n1(c(cnc1C)[N+](=O)[O-])CCOC(=O)NC(N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
10.47045
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.2389607
LogD (pH = 7.4)
5.2402234
Log P
5.2405705
Molar Refractivity
135.8818
Polarizability
51.923992
Polar Surface Area
105.21
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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