Molecule

ID:45093

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₄
Molecular Mass
122.12794
Exact Mass
122.05924621
Charge
0
InChI
InChI=1S/C5H6N4/c1-3-4(2-6)5(7)9-8-3/h1H3,(H3,7,8,9)
InChIKey
CRRHJAMDQMQGKG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)[nH]nc1C
Isomeric Smiles
c1(c([nH]nc1C)N)C#N
Calculated Properties
JChem
Acid pKa
14.786096
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.09409531
LogD (pH = 7.4)
0.09856164
Log P
0.098618895
Molar Refractivity
35.6306
Polarizability
11.8970375
Polar Surface Area
78.49
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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