Molecule
ID:60951
General Information
Molecular Formula
C₁₂H₁₁N₃O
Molecular Mass
213.23524
Exact Mass
213.09021199
Charge
0
InChI
InChI=1S/C12H11N3O/c1-7-8(2)13-12-14-9-5-3-4-6-10(9)15(12)11(7)16/h3-6H,1-2H3,(H,13,14)
InChIKey
CSXJTYQXFXQBOX-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C)[nH]c2n(c1=O)c1ccccc1n2
Isomeric Smiles
n12c(nc3c2cccc3)[nH]c(c(c1=O)C)C
Calculated Properties
JChem
Acid pKa
10.904045
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2802184
LogD (pH = 7.4)
2.2800937
Log P
2.280223
Molar Refractivity
62.4462
Polarizability
24.078009
Polar Surface Area
46.92
Rotatable Bonds
0
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
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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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