Molecule

ID:44056

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O
Molecular Mass
216.23918
Exact Mass
216.10111102
Charge
0
InChI
InChI=1S/C11H12N4O/c1-8-10(11(12)16)13-14-15(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,16)
InChIKey
AROOFEHOERSTIR-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nnn(c1C)Cc1ccccc1
Isomeric Smiles
c1(nnn(c1C)Cc1ccccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
13.075997
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1807548
LogD (pH = 7.4)
1.1807559
Log P
1.1807551
Molar Refractivity
71.7871
Polarizability
22.235937
Polar Surface Area
73.8
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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