Molecule

ID:23836

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃
Molecular Mass
143.1454
Exact Mass
143.04834718
Charge
0
InChI
InChI=1S/C8H5N3/c9-4-6-3-8-7(11-5-6)1-2-10-8/h1-3,5,10H
InChIKey
KKJCNVUFINZIBG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc2c(c1)[nH]cc2
Isomeric Smiles
c1(cnc2c(c1)[nH]cc2)C#N
Calculated Properties
JChem
Acid pKa
14.042386
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0962682
LogD (pH = 7.4)
1.0962816
Log P
1.0962819
Molar Refractivity
40.3372
Polarizability
16.503546
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
References
Bioactivity
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