Molecule

ID:34307

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₄O₂
Molecular Mass
294.30796
Exact Mass
294.11167571
Charge
0
InChI
InChI=1S/C16H14N4O2/c21-13(15-17-9-5-1-2-6-10(9)18-15)14(22)16-19-11-7-3-4-8-12(11)20-16/h1-8,13-14,21-22H,(H,17,18)(H,19,20)
InChIKey
ALWIRKFXMNFYBB-UHFFFAOYSA-N
Canonic Smiles
OC(C(c1nc2c([nH]1)cccc2)O)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1ccc2[nH]c(nc2c1)C(C(c1nc2c([nH]1)cccc2)O)O
Calculated Properties
JChem
Acid pKa
10.720724
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.2763631
LogD (pH = 7.4)
1.38141
Log P
1.383029
Molar Refractivity
79.7444
Polarizability
33.48722
Polar Surface Area
97.82
Rotatable Bonds
3
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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