Molecule

ID:86302

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅Cl₃N₄O
Molecular Mass
443.7977
Exact Mass
442.10939448
Charge
0
InChI
InChI=1S/C20H25Cl3N4O/c1-19(2,3)14-11-15(20(4,5)6)27(26-14)13-9-7-12(8-10-13)24-18(28)25-17(23)16(21)22/h7-11H,1-6H3,(H2,24,25,28)
InChIKey
LOAJTPYRZQRDFL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)n1nc(cc1C(C)(C)C)C(C)(C)C)NC(=C(Cl)Cl)Cl
Isomeric Smiles
n1(c2ccc(cc2)NC(=O)NC(=C(Cl)Cl)Cl)nc(C(C)(C)C)cc1C(C)(C)C
Calculated Properties
JChem
Acid pKa
11.754726
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.6528296
LogD (pH = 7.4)
6.6532607
Log P
6.653283
Molar Refractivity
138.6354
Polarizability
45.14401
Polar Surface Area
58.95
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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