Molecule

ID:54238

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c1-2-4(8(11)12)3(5(9)10)7-6-2/h1H3,(H,6,7)(H,9,10)
InChIKey
RFGSRUNVFVKCGD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)n[nH]c1C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(C)n[nH]c1C(=O)O
Calculated Properties
JChem
Acid pKa
3.4377298
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5910541
LogD (pH = 7.4)
-2.9322405
Log P
0.46040857
Molar Refractivity
39.104
Polarizability
13.4602995
Polar Surface Area
111.8
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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