Molecule

ID:60920

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₂N₃O
Molecular Mass
284.14124
Exact Mass
283.02791735
Charge
0
InChI
InChI=1S/C12H11Cl2N3O/c1-6-7(2)15-12(17-11(6)18)16-10-4-8(13)3-9(14)5-10/h3-5H,1-2H3,(H2,15,16,17,18)
InChIKey
XPGRTHQYHROTLZ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cc(c1)Cl)Nc1nc(C)c(c(=O)[nH]1)C
Isomeric Smiles
c1([nH]c(=O)c(c(n1)C)C)Nc1cc(cc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
10.732383
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.204177
LogD (pH = 7.4)
3.2041469
Log P
3.2043276
Molar Refractivity
74.2673
Polarizability
27.27943
Polar Surface Area
53.49
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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