Molecule

ID:58162

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃
Molecular Mass
145.16128
Exact Mass
145.06399724
Charge
0
InChI
InChI=1S/C8H7N3/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5H,(H2,10,11)
InChIKey
JEWFJQWVHWGHOQ-UHFFFAOYSA-N
Canonic Smiles
N#C/N=C(/c1ccccc1)\N
Isomeric Smiles
C(=N\C#N)(\N)/c1ccccc1
Calculated Properties
JChem
Acid pKa
19.344881
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0890825
LogD (pH = 7.4)
1.0977947
Log P
1.0979068
Molar Refractivity
43.1712
Polarizability
15.699449
Polar Surface Area
62.17
Rotatable Bonds
1
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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