Molecule

ID:123608

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Cl₃N₃O
Molecular Mass
320.60218
Exact Mass
319.00459506
Charge
0
InChI
InChI=1S/C12H10ClN3O.2ClH/c13-11-4-3-8(14)6-10(11)12(17)16-9-2-1-5-15-7-9;;/h1-7H,14H2,(H,16,17);2*1H
InChIKey
KRMTYIQCRKEJIL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)C(=O)Nc1cccnc1)Cl.Cl.Cl
Isomeric Smiles
c1(C(=O)Nc2cnccc2)c(ccc(c1)N)Cl.Cl.Cl
Calculated Properties
JChem
Acid pKa
10.749165
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5941391
LogD (pH = 7.4)
1.6215715
Log P
1.622577
Molar Refractivity
68.9398
Polarizability
25.065369
Polar Surface Area
68.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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