Molecule
ID:79125
General Information
Molecular Formula
C₁₇H₁₀Cl₃N₃O₂
Molecular Mass
394.6392
Exact Mass
392.98385962
Charge
0
InChI
InChI=1S/C17H10Cl3N3O2/c18-10-3-5-14(13(19)8-10)25-15-6-4-11(9-22-15)23-17(24)12-2-1-7-21-16(12)20/h1-9H,(H,23,24)
InChIKey
FNHMFOIACDVCTJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)Oc1ccc(cn1)NC(=O)c1cccnc1Cl
Isomeric Smiles
N(c1ccc(nc1)Oc1ccc(cc1Cl)Cl)C(=O)c1c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
10.022607
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7568135
LogD (pH = 7.4)
4.7558575
Log P
4.7568417
Molar Refractivity
99.3077
Polarizability
37.268776
Polar Surface Area
64.11
Rotatable Bonds
4
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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