Molecule

ID:45513

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O
Molecular Mass
213.23524
Exact Mass
213.09021199
Charge
0
InChI
InChI=1S/C12H11N3O/c13-10-4-1-5-11(7-10)15-12(16)9-3-2-6-14-8-9/h1-8H,13H2,(H,15,16)
InChIKey
AOFYAWXZEPQFIW-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)NC(=O)c1cccnc1
Isomeric Smiles
C(=O)(c1cnccc1)Nc1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
12.412728
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.007004
LogD (pH = 7.4)
1.0183855
Log P
1.0185323
Molar Refractivity
64.135
Polarizability
23.177757
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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