Molecule

ID:45515

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c1-9-4-5-11(14)7-12(9)16-13(17)10-3-2-6-15-8-10/h2-8H,14H2,1H3,(H,16,17)
InChIKey
PAWHELOVFBZCPG-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)NC(=O)c1cccnc1)C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1C)c1cnccc1
Calculated Properties
JChem
Acid pKa
12.477609
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5074624
LogD (pH = 7.4)
1.5316344
Log P
1.5319536
Molar Refractivity
69.1762
Polarizability
24.942072
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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