Molecule

ID:76766

General Information
Structure
MolImage
Molecular Formula
C₅H₆N₄O₃
Molecular Mass
170.12614
Exact Mass
170.04399007
Charge
0
InChI
InChI=1S/C5H6N4O3/c1-4(10)3-8-6-2-5(7-8)9(11)12/h2H,3H2,1H3
InChIKey
BSLLMBYARPJUCL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cn1ncc(n1)[N+](=O)[O-]
Isomeric Smiles
n1(CC(=O)C)ncc(n1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
17.803719
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.0674563
LogD (pH = 7.4)
0.067456305
Log P
0.067456305
Molar Refractivity
51.1639
Polarizability
13.996564
Polar Surface Area
93.6
Rotatable Bonds
3
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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