Molecule

ID:55969

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O
Molecular Mass
213.23524
Exact Mass
213.09021199
Charge
0
InChI
InChI=1S/C12H11N3O/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11/h1-8H,13H2,(H,14,15,16)
InChIKey
GBYNWLIJDNPFRH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)Nc1ccccn1
Isomeric Smiles
C(=O)(Nc1ncccc1)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
10.899948
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6115913
LogD (pH = 7.4)
1.6128405
Log P
1.6129898
Molar Refractivity
64.4485
Polarizability
23.178032
Polar Surface Area
68.01
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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