Molecule

ID:72296

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₂
Molecular Mass
229.23464
Exact Mass
229.08512661
Charge
0
InChI
InChI=1S/C12H11N3O2/c1-8(16)9-2-4-10(5-3-9)14-12(17)11-6-7-13-15-11/h2-7H,1H3,(H,13,15)(H,14,17)
InChIKey
PYPWTMLSTCMTBH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1n[nH]cc1)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
[nH]1nc(cc1)C(=O)Nc1ccc(cc1)C(=O)C
Calculated Properties
JChem
Acid pKa
10.130034
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3128017
LogD (pH = 7.4)
1.3120353
Log P
1.3128124
Molar Refractivity
65.3097
Polarizability
23.506323
Polar Surface Area
74.85
Rotatable Bonds
3
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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