Molecule
ID:86294
General Information
Molecular Formula
C₁₆H₁₃Cl₄N₃O₂
Molecular Mass
421.10532
Exact Mass
418.97618739
Charge
0
InChI
InChI=1S/C16H13Cl4N3O2/c17-11-3-1-9(2-4-11)14-21-15(25-22-14)10-5-7-23(8-6-10)16(24)12(18)13(19)20/h1-4,10H,5-8H2
InChIKey
UVKXWRWSHQYPPR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1noc(n1)C1CCN(CC1)C(=O)C(=C(Cl)Cl)Cl
Isomeric Smiles
n1c(C2CCN(C(=O)C(=C(Cl)Cl)Cl)CC2)onc1c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.3328147
LogD (pH = 7.4)
4.3328156
Log P
4.3328156
Molar Refractivity
121.1668
Polarizability
38.28361
Polar Surface Area
59.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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