Molecule

ID:58737

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃
Molecular Mass
147.17716
Exact Mass
147.0796473
Charge
0
InChI
InChI=1S/C8H9N3/c1-7-4-2-3-5-8(7)6-10-11-9/h2-5H,6H2,1H3
InChIKey
TWZXVFYNRLIXRY-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NCc1ccccc1C
Isomeric Smiles
c1(CN=[N+]=[N-])c(cccc1)C
Calculated Properties
JChem
Acid pKa
4.6723228
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4256163
LogD (pH = 7.4)
2.4256163
Log P
2.539662
Molar Refractivity
44.2076
Polarizability
16.183868
Polar Surface Area
29.43
Rotatable Bonds
2
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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