Molecule

ID:73522

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃
Molecular Mass
209.24654
Exact Mass
209.09529737
Charge
0
InChI
InChI=1S/C13H11N3/c14-10-13(12-8-4-5-9-15-12)16-11-6-2-1-3-7-11/h1-9,13,16H
InChIKey
UCPRBCNEOGYFEY-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccn1)Nc1ccccc1
Isomeric Smiles
N#CC(c1ncccc1)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.243668
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0853121
LogD (pH = 7.4)
2.086543
Log P
2.0865633
Molar Refractivity
63.1447
Polarizability
23.692484
Polar Surface Area
48.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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