Molecule

ID:70731

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃
Molecular Mass
107.1133
Exact Mass
107.04834718
Charge
0
InChI
InChI=1S/C5H5N3/c1-4-2-5(3-6)8-7-4/h2H,1H3,(H,7,8)
InChIKey
XTBXUVDOFGVBLP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n[nH]1)C#N
Isomeric Smiles
[nH]1nc(cc1C)C#N
Calculated Properties
JChem
Acid pKa
13.770107
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7189324
LogD (pH = 7.4)
0.7189374
Log P
0.71893764
Molar Refractivity
30.2447
Polarizability
10.750765
Polar Surface Area
52.47
Rotatable Bonds
0
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
No Data Available
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Molecule Details
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References
Bioactivity
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