Molecule

ID:92961

General Information
Structure
MolImage
Molecular Formula
C₉H₄N₄O₄
Molecular Mass
232.15246
Exact Mass
232.02325463
Charge
0
InChI
InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)
InChIKey
RPXVIAFEQBNEAX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
Isomeric Smiles
[nH]1c2c(cc(c(c2)C#N)[N+](=O)[O-])[nH]c(=O)c1=O
Calculated Properties
JChem
Acid pKa
9.868097
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.4276691
LogD (pH = 7.4)
0.42628488
Log P
0.42768678
Molar Refractivity
57.9815
Polarizability
19.62026
Polar Surface Area
127.81
Rotatable Bonds
1
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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