Molecule

ID:27241

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃O₂
Molecular Mass
279.29332
Exact Mass
279.10077667
Charge
0
InChI
InChI=1S/C16H13N3O2/c17-19-16(21)13-9-15(10-5-7-11(20)8-6-10)18-14-4-2-1-3-12(13)14/h1-9,20H,17H2,(H,19,21)
InChIKey
JMYZQFFBXDIOSP-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)O
Isomeric Smiles
c1(cc(nc2c1cccc2)c1ccc(cc1)O)C(=O)NN
Calculated Properties
JChem
Acid pKa
9.563064
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.413579
LogD (pH = 7.4)
2.4116085
Log P
2.4145753
Molar Refractivity
80.2869
Polarizability
32.805283
Polar Surface Area
88.24
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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