Molecule

ID:84451

General Information
Structure
Molecular Formula
C₁₀H₆Cl₃N₃O
Molecular Mass
290.53314
Exact Mass
288.95764487
Charge
0
InChI
InChI=1S/C10H6Cl3N3O/c1-4-8(13)10(17)16-9(14-4)5-2-6(11)15-7(12)3-5/h2-3H,1H3,(H,14,16,17)
InChIKey
DNIKZOUYQNGUGU-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)c1nc(C)c(c(n1)O)Cl
Isomeric Smiles
n1c(nc(c(c1O)Cl)C)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.453464
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.991306
LogD (pH = 7.4)
3.991274
Log P
3.9913116
Molar Refractivity
79.3994
Polarizability
26.203833
Polar Surface Area
58.9
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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