Molecule
ID:84374
General Information
Molecular Formula
C₁₇H₁₀Cl₄N₂O₂
Molecular Mass
416.0855
Exact Mass
413.94963829
Charge
0
InChI
InChI=1S/C17H10Cl4N2O2/c18-10-4-5-12(13(19)7-10)14-8-15(25-23-14)9-2-1-3-11(6-9)22-17(24)16(20)21/h1-8,16H,(H,22,24)
InChIKey
VNYRZRLECJXJRK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)Cl)Nc1cccc(c1)c1onc(c1)c1ccc(cc1Cl)Cl
Isomeric Smiles
n1c(c2c(cc(cc2)Cl)Cl)cc(c2cccc(c2)NC(=O)C(Cl)Cl)o1
Calculated Properties
JChem
Acid pKa
12.449086
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.66542
LogD (pH = 7.4)
5.6654177
Log P
5.6654215
Molar Refractivity
101.7263
Polarizability
40.537712
Polar Surface Area
55.13
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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