Molecule

ID:34372

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄O₂
Molecular Mass
202.16954
Exact Mass
202.04907545
Charge
0
InChI
InChI=1S/C9H6N4O2/c10-5-8-9(11)13(15)7-4-2-1-3-6(7)12(8)14/h1-4H,11H2
InChIKey
ZGVCESZATUMTIM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1[n+]([O-])c2ccccc2[n+](c1N)[O-]
Isomeric Smiles
c1ccc2c(c1)[n+](c(c([n+]2[O-])N)C#N)[O-]
Calculated Properties
JChem
Acid pKa
14.304611
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.17732367
LogD (pH = 7.4)
-0.17732371
Log P
-0.17732367
Molar Refractivity
54.7552
Polarizability
19.993435
Polar Surface Area
100.73
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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