Molecule

ID:27253

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClN₃O
Molecular Mass
297.73898
Exact Mass
297.0668897
Charge
0
InChI
InChI=1S/C16H12ClN3O/c17-13-7-3-1-6-11(13)15-9-12(16(21)20-18)10-5-2-4-8-14(10)19-15/h1-9H,18H2,(H,20,21)
InChIKey
TZUHPGPHBZGCON-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccccc1Cl
Isomeric Smiles
c1(nc2c(c(c1)C(=O)NN)cccc2)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
14.707353
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3213854
LogD (pH = 7.4)
3.3221753
Log P
3.3221855
Molar Refractivity
83.1108
Polarizability
34.063644
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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