Molecule

ID:124145

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O
Molecular Mass
213.23524
Exact Mass
213.09021199
Charge
0
InChI
InChI=1S/C12H11N3O/c13-10-5-3-4-9(8-10)12(16)15-11-6-1-2-7-14-11/h1-8H,13H2,(H,14,15,16)
InChIKey
HWVCEQRVFSOTRS-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C(=O)Nc1ccccn1
Isomeric Smiles
C(=O)(Nc1ncccc1)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
10.453325
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6110389
LogD (pH = 7.4)
1.6125972
Log P
1.6129898
Molar Refractivity
64.4485
Polarizability
23.178822
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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