Molecule
ID:86764
General Information
Molecular Formula
C₁₃H₆Cl₃N₃O
Molecular Mass
326.56524
Exact Mass
324.95764487
Charge
0
InChI
InChI=1S/C13H6Cl3N3O/c14-8-3-1-7(2-4-8)12-18-13(20-19-12)10-5-9(15)6-17-11(10)16/h1-6H
InChIKey
SQKNQGCTTXBACL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1noc(n1)c1cc(Cl)cnc1Cl
Isomeric Smiles
n1c(c2c(ncc(c2)Cl)Cl)onc1c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.9525156
LogD (pH = 7.4)
4.9525156
Log P
4.9525156
Molar Refractivity
100.5056
Polarizability
30.866888
Polar Surface Area
51.81
Rotatable Bonds
2
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
No Data Available
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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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