Molecule

ID:12910

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₂N₃O
Molecular Mass
286.15712
Exact Mass
285.04356741
Charge
0
InChI
InChI=1S/C12H11N3O.2ClH/c13-9-5-1-2-6-10(9)15-12(16)11-7-3-4-8-14-11;;/h1-8H,13H2,(H,15,16);2*1H
InChIKey
ZNXAYWPSECCMQE-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccn1)Nc1ccccc1N.Cl.Cl
Isomeric Smiles
c1cnc(cc1)C(=O)Nc1ccccc1N.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.115912
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4024564
LogD (pH = 7.4)
1.4042786
Log P
1.4043826
Molar Refractivity
63.763
Polarizability
23.183676
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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