Molecule

ID:13822

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(6-7)5(9)10/h2H,1H3,(H,9,10)
InChIKey
OMMBYRSUPXNTEK-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c(c1)[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1(c(nn(c1)C)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4305599
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6738117
LogD (pH = 7.4)
-3.010466
Log P
0.3845233
Molar Refractivity
49.1703
Polarizability
13.457647
Polar Surface Area
100.94
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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