Molecule

ID:73869

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O
Molecular Mass
225.24594
Exact Mass
225.09021199
Charge
0
InChI
InChI=1S/C13H11N3O/c14-13-12-10(15-16-13)7-4-8-11(12)17-9-5-2-1-3-6-9/h1-8H,(H3,14,15,16)
InChIKey
YQZSMAKADDTQKQ-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c2c1c(ccc2)Oc1ccccc1
Isomeric Smiles
[nH]1nc(c2c1cccc2Oc1ccccc1)N
Calculated Properties
JChem
Acid pKa
15.217389
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5605862
LogD (pH = 7.4)
2.562107
Log P
2.5621264
Molar Refractivity
67.3278
Polarizability
26.126154
Polar Surface Area
63.93
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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