Molecule

ID:40302

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O
Molecular Mass
225.24594
Exact Mass
225.09021199
Charge
0
InChI
InChI=1S/C13H11N3O/c1-9-7-12(17)16-8-11(15-13(16)14-9)10-5-3-2-4-6-10/h2-8,17H,1H3
InChIKey
YLEDAQSGJNLHRY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)n2c(n1)nc(c2)c1ccccc1
Isomeric Smiles
n12c(nc(c2)c2ccccc2)nc(cc1O)C
Calculated Properties
JChem
Acid pKa
11.944669
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7569544
LogD (pH = 7.4)
1.7574477
Log P
1.7574664
Molar Refractivity
65.3795
Polarizability
25.742765
Polar Surface Area
50.42
Rotatable Bonds
1
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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