Molecule

ID:87342

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃
Molecular Mass
143.1454
Exact Mass
143.04834718
Charge
0
InChI
InChI=1S/C8H5N3/c1-9-7-2-3-8-6(4-7)5-10-11-8/h2-5H,(H,10,11)
InChIKey
KCOKQUCMOXRYMC-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]c1ccc2c(c1)cn[nH]2
Isomeric Smiles
[nH]1c2ccc(cc2cn1)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
11.713112
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.97738796
LogD (pH = 7.4)
-0.97740924
Log P
-0.9773887
Molar Refractivity
49.9545
Polarizability
16.839058
Polar Surface Area
33.04
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
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Molecule Details
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References
Bioactivity
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