Molecule

ID:81769

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₅Cl₃N₄O
Molecular Mass
421.7076
Exact Mass
420.03114416
Charge
0
InChI
InChI=1S/C19H15Cl3N4O/c20-13-9-12(10-14(21)11-13)19(27)26-7-5-25(6-8-26)18-17(22)23-15-3-1-2-4-16(15)24-18/h1-4,9-11H,5-8H2
InChIKey
ADSAAECBBUKFES-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)cc(c1)C(=O)N1CCN(CC1)c1nc2ccccc2nc1Cl
Isomeric Smiles
n1c(c(nc2c1cccc2)Cl)N1CCN(C(=O)c2cc(cc(c2)Cl)Cl)CC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.96198
LogD (pH = 7.4)
4.962078
Log P
4.9620795
Molar Refractivity
108.66
Polarizability
41.970654
Polar Surface Area
49.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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