Molecule

ID:76729

General Information
Structure
MolImage
Molecular Formula
C₄H₃N₃O₅
Molecular Mass
173.08372
Exact Mass
173.00727021
Charge
0
InChI
InChI=1S/C4H3N3O5/c8-3(9)1-2-4(7(10)11)6-12-5-2/h1H2,(H,8,9)
InChIKey
FPOFATNKKIPHTR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nonc1[N+](=O)[O-]
Isomeric Smiles
n1c(CC(=O)O)c(no1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.6814759
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.6218433
LogD (pH = 7.4)
-3.382115
Log P
0.12013143
Molar Refractivity
35.0024
Polarizability
12.124327
Polar Surface Area
122.04
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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