Molecule

ID:116170

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O
Molecular Mass
251.28322
Exact Mass
251.10586205
Charge
0
InChI
InChI=1S/C15H13N3O/c1-18-15(12-2-4-13(19)5-3-12)14(10-17-18)11-6-8-16-9-7-11/h2-10,19H,1H3
InChIKey
HHDZWAACJDAOSQ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1n(C)ncc1c1ccncc1
Isomeric Smiles
c1(c(n(nc1)C)c1ccc(cc1)O)c1ccncc1
Calculated Properties
JChem
Acid pKa
9.801047
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0693119
LogD (pH = 7.4)
2.092283
Log P
2.09432
Molar Refractivity
84.9353
Polarizability
30.58073
Polar Surface Area
50.94
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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