Molecule

ID:28522

General Information
Structure
MolImage
Molecular Formula
C₅H₃N₇O₄
Molecular Mass
225.12182
Exact Mass
225.02465161
Charge
0
InChI
InChI=1S/C5H3N7O4/c13-5(14)2-3(12(15)16)1(6-7-2)4-8-10-11-9-4/h(H,6,7)(H,13,14)(H,8,9,10,11)
InChIKey
NVSISCQNGMOFSI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c([nH]nc1c1nnn[nH]1)C(=O)O
Isomeric Smiles
[nH]1nc(c(c1C(=O)O)[N+](=O)[O-])c1nnn[nH]1
Calculated Properties
JChem
Acid pKa
2.9214234
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-3.8520644
LogD (pH = 7.4)
-5.229259
Log P
-0.53859156
Molar Refractivity
61.194
Polarizability
17.203365
Polar Surface Area
166.26
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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