Molecule

ID:34774

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₂N₃O
Molecular Mass
284.14124
Exact Mass
283.02791735
Charge
0
InChI
InChI=1S/C12H11Cl2N3O/c1-7-15-8(2)17(16-7)6-12(18)10-4-3-9(13)5-11(10)14/h3-5H,6H2,1-2H3
InChIKey
VPKTVKSMTNWTIR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)C(=O)Cn1nc(nc1C)C
Isomeric Smiles
n1(nc(nc1C)C)CC(=O)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
14.272777
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6763556
LogD (pH = 7.4)
2.6771607
Log P
2.677171
Molar Refractivity
82.7119
Polarizability
26.945076
Polar Surface Area
47.78
Rotatable Bonds
3
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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