Molecule

ID:42234

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁N₃O
Molecular Mass
249.26734
Exact Mass
249.09021199
Charge
0
InChI
InChI=1S/C15H11N3O/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
InChIKey
VTOJJDGNQGCRLP-UHFFFAOYSA-N
Canonic Smiles
Oc1nnc(c(n1)c1ccccc1)c1ccccc1
Isomeric Smiles
c1(nnc(nc1c1ccccc1)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.505056
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5113332
LogD (pH = 7.4)
3.511
Log P
3.5113375
Molar Refractivity
74.0409
Polarizability
30.27565
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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