Molecule

ID:29733

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃
Molecular Mass
143.1454
Exact Mass
143.04834718
Charge
0
InChI
InChI=1S/C8H5N3/c9-5-6-1-2-7-8(11-6)3-4-10-7/h1-4,10H
InChIKey
YSSSUMUGHHKGCO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(n1)cc[nH]2
Isomeric Smiles
c1c(nc2c(c1)[nH]cc2)C#N
Calculated Properties
JChem
Acid pKa
13.822143
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4821267
LogD (pH = 7.4)
1.482132
Log P
1.4821322
Molar Refractivity
39.9652
Polarizability
16.508146
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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