Molecule

ID:92157

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₂
Molecular Mass
136.10816
Exact Mass
136.02727738
Charge
0
InChI
InChI=1S/C6H4N2O2/c7-3-4-5(9)1-2-8-6(4)10/h1-2H,(H2,8,9,10)
InChIKey
FQLSOJBBTVEIHX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)cc[nH]c1=O
Isomeric Smiles
[nH]1ccc(c(c1=O)C#N)O
Calculated Properties
JChem
Acid pKa
7.0466666
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5818128
LogD (pH = 7.4)
-1.1300982
Log P
-0.57029307
Molar Refractivity
34.9912
Polarizability
12.3244915
Polar Surface Area
73.12
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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