Molecule

ID:27254

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁Cl₂N₃O
Molecular Mass
332.18404
Exact Mass
331.02791735
Charge
0
InChI
InChI=1S/C16H11Cl2N3O/c17-9-5-6-11(13(18)7-9)15-8-12(16(22)21-19)10-3-1-2-4-14(10)20-15/h1-8H,19H2,(H,21,22)
InChIKey
JLICOSXEYHZCQQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1Cl)Cl
Isomeric Smiles
c1(nc2c(c(c1)C(=O)NN)cccc2)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
14.707391
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.92543
LogD (pH = 7.4)
3.92622
Log P
3.9262302
Molar Refractivity
87.9156
Polarizability
35.898388
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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