Molecule
ID:123879
General Information
Molecular Formula
C₁₅H₁₃N₃O
Molecular Mass
251.28322
Exact Mass
251.10586205
Charge
0
InChI
InChI=1S/C15H13N3O/c16-13-9-5-4-8-12(13)15-17-14(18-19-15)10-11-6-2-1-3-7-11/h1-9H,10,16H2
InChIKey
UDEZZLGJHYBCDZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1c1onc(n1)Cc1ccccc1
Isomeric Smiles
c1(nc(no1)Cc1ccccc1)c1c(N)cccc1
Calculated Properties
JChem
Acid pKa
19.898514
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3822489
LogD (pH = 7.4)
3.382382
Log P
3.3823836
Molar Refractivity
85.8224
Polarizability
28.21401
Polar Surface Area
64.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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