Molecule

ID:37450

General Information
Structure
MolImage
Molecular Formula
C₅H₅N₃O₃
Molecular Mass
155.1115
Exact Mass
155.03309104
Charge
0
InChI
InChI=1S/C5H5N3O3/c9-4-3-7-2-1-5(6-7)8(10)11/h1-2,4H,3H2
InChIKey
XFYJKWATCQHSCY-UHFFFAOYSA-N
Canonic Smiles
O=CCn1ccc(n1)[N+](=O)[O-]
Isomeric Smiles
n1(nc(cc1)[N+](=O)[O-])CC=O
Calculated Properties
JChem
Acid pKa
12.89462
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.25491464
LogD (pH = 7.4)
0.25491327
Log P
0.25491464
Molar Refractivity
47.7588
Polarizability
12.980263
Polar Surface Area
80.71
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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