Molecule

ID:18918

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃
Molecular Mass
143.1454
Exact Mass
143.04834718
Charge
0
InChI
InChI=1S/C8H5N3/c9-4-6-3-7-1-2-10-8(7)11-5-6/h1-3,5H,(H,10,11)
InChIKey
DRAQIXNADYAISI-UHFFFAOYSA-N
Canonic Smiles
c1c(cnc2c1cc[nH]2)C#N
Isomeric Smiles
c12c(cc(cn1)C#N)cc[nH]2
Calculated Properties
JChem
Acid pKa
14.95155
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0778888
LogD (pH = 7.4)
1.0778935
Log P
1.0778936
Molar Refractivity
40.6618
Polarizability
15.810987
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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