Molecule

ID:27172

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃O
Molecular Mass
263.29392
Exact Mass
263.10586205
Charge
0
InChI
InChI=1S/C16H13N3O/c17-19-16(20)13-10-15(11-6-2-1-3-7-11)18-14-9-5-4-8-12(13)14/h1-10H,17H2,(H,19,20)
InChIKey
OXZWSKCISAPCJD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccccc1
Isomeric Smiles
c1(cc(nc2c1cccc2)c1ccccc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.73582
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7172208
LogD (pH = 7.4)
2.7181292
Log P
2.7181408
Molar Refractivity
78.306
Polarizability
32.263912
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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