Molecule

ID:89174

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₄O₄
Molecular Mass
172.09896
Exact Mass
172.02325463
Charge
0
InChI
InChI=1S/C4H4N4O4/c5-4-6-2(9)1(8(11)12)3(10)7-4/h(H4,5,6,7,9,10)
InChIKey
ZEBYRLPUWQNZNY-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(N)nc(c1[N+](=O)[O-])O
Isomeric Smiles
n1c(nc(c(c1O)[N+](=O)[O-])O)N
Calculated Properties
JChem
Acid pKa
9.256941
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
0.4212896
LogD (pH = 7.4)
0.41548163
Log P
0.42136413
Molar Refractivity
39.2822
Polarizability
13.162778
Polar Surface Area
138.08
Rotatable Bonds
1
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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