Molecule

ID:132120

General Information
Structure
MolImage
Molecular Formula
C₈H₄N₂O₂
Molecular Mass
160.12956
Exact Mass
160.02727738
Charge
0
InChI
InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H
InChIKey
MPAIWVOBMLSHQA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)ccc(c1C#N)O
Isomeric Smiles
c1cc(c(c(c1O)C#N)C#N)O
Calculated Properties
JChem
Acid pKa
7.4274626
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0732408
LogD (pH = 7.4)
0.7903568
Log P
1.0783075
Molar Refractivity
41.463
Polarizability
15.245737
Polar Surface Area
88.04
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
No Data Available
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Molecule Details
References
Bioactivity
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