Molecule

ID:42079

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁N₃O
Molecular Mass
249.26734
Exact Mass
249.09021199
Charge
0
InChI
InChI=1S/C15H11N3O/c19-15-13(11-7-3-1-4-8-11)17-18-14(16-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
InChIKey
OVBZXBMCQXEFGU-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(nnc1c1ccccc1)c1ccccc1
Isomeric Smiles
n1c(c(nnc1c1ccccc1)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
11.829403
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6534307
LogD (pH = 7.4)
3.653419
Log P
3.6534348
Molar Refractivity
85.0553
Polarizability
29.55991
Polar Surface Area
58.9
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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