Molecule

ID:129306

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁Cl₃N₄O
Molecular Mass
451.77664
Exact Mass
450.07809435
Charge
0
InChI
InChI=1S/C21H21Cl3N4O/c22-15-6-4-14(5-7-15)20-13-18(21(29)26-27-10-2-1-3-11-27)25-28(20)19-9-8-16(23)12-17(19)24/h4-9,12,20H,1-3,10-11,13H2,(H,26,29)
InChIKey
WMMMJGKFKKBRQR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C1CC(=NN1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
Isomeric Smiles
O=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
Calculated Properties
JChem
Acid pKa
10.451225
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.6748137
LogD (pH = 7.4)
5.674743
Log P
5.675089
Molar Refractivity
127.4278
Polarizability
45.1734
Polar Surface Area
47.94
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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