Molecule

ID:14852

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₄
Molecular Mass
171.1109
Exact Mass
171.02800566
Charge
0
InChI
InChI=1S/C5H5N3O4/c9-5(10)3-7-2-1-4(6-7)8(11)12/h1-2H,3H2,(H,9,10)
InChIKey
CHUMLUJOYBGBEX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccc(n1)[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])nn(cc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.5074522
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.3027153
LogD (pH = 7.4)
-3.0867922
Log P
0.41353092
Molar Refractivity
47.68
Polarizability
13.544699
Polar Surface Area
98.26
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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