Molecule

ID:123524

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O
Molecular Mass
213.23524
Exact Mass
213.09021199
Charge
0
InChI
InChI=1S/C12H11N3O/c13-10-5-3-9(4-6-10)12(16)15-11-2-1-7-14-8-11/h1-8H,13H2,(H,15,16)
InChIKey
WCXIIJKFSVCDPK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)C(=O)Nc1cccnc1
Isomeric Smiles
C(=O)(Nc1cnccc1)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
11.677181
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9901215
LogD (pH = 7.4)
1.0181606
Log P
1.0185323
Molar Refractivity
64.135
Polarizability
23.175507
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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