Molecule

ID:113355

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₅
Molecular Mass
224.17022
Exact Mass
224.04332137
Charge
0
InChI
InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
InChIKey
XCMUCRMMVDSVEL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(C(=O)NCC(=O)O)cc1)[O-]
Calculated Properties
JChem
Acid pKa
2.724317
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2403934
LogD (pH = 7.4)
-3.0339918
Log P
0.46552968
Molar Refractivity
52.4382
Polarizability
19.442911
Polar Surface Area
109.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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