Molecule

ID:36952

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₄O₃
Molecular Mass
156.09956
Exact Mass
156.02834001
Charge
0
InChI
InChI=1S/C4H4N4O3/c5-4(9)2-1-3(7-6-2)8(10)11/h1H,(H2,5,9)(H,6,7)
InChIKey
ZYIOOQWZZPEWHL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1[nH]nc(c1)C(=O)N
Isomeric Smiles
n1c(cc([nH]1)[N+](=O)[O-])C(=O)N
Calculated Properties
JChem
Acid pKa
7.8020697
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.41959497
LogD (pH = 7.4)
-0.5582523
Log P
-0.41748706
Molar Refractivity
36.3395
Polarizability
12.18271
Polar Surface Area
117.59
Rotatable Bonds
2
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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