Molecule

ID:16537

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c1-2(9)6-4-3(5(10)11)7-12-8-4/h1H3,(H,10,11)(H,6,8,9)
InChIKey
SFFOZUNRRFANMP-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nonc1C(=O)O
Isomeric Smiles
c1(c(non1)C(=O)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.9190645
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4996355
LogD (pH = 7.4)
-3.1161664
Log P
0.08769222
Molar Refractivity
38.4893
Polarizability
13.082727
Polar Surface Area
105.32
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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