Molecule
ID:124364
General Information
Molecular Formula
C₁₃H₁₁N₃O
Molecular Mass
225.24594
Exact Mass
225.09021199
Charge
0
InChI
InChI=1S/C13H11N3O/c1-16-8-10(6-9(7-14)13(15)17)11-4-2-3-5-12(11)16/h2-6,8H,1H3,(H2,15,17)/b9-6+
InChIKey
LGYVLFHACJJYFY-RMKNXTFCSA-N
Canonic Smiles
N#C/C(=C\c1cn(c2c1cccc2)C)/C(=O)N
Isomeric Smiles
c1(cn(c2c1cccc2)C)/C=C(/C(=O)N)\C#N
Calculated Properties
JChem
Acid pKa
10.344124
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4634457
LogD (pH = 7.4)
1.4638804
Log P
1.4634403
Molar Refractivity
65.9189
Polarizability
25.547783
Polar Surface Area
71.81
Rotatable Bonds
2
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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