Molecule

ID:73313

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₅
Molecular Mass
224.17022
Exact Mass
224.04332137
Charge
0
InChI
InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
InChIKey
ZSHFMOUMOUOGKI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
Isomeric Smiles
OC(=O)c1c(ccc(c1)NC(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-2.72
LogD (pH = 5.5)
-2.68
Log P
0.81
Rotatable Bonds
3
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
0.98
Polar Surface Area
109.54
Polarizability
20.08
Molar Refractivity
54.50
LOG S
-2.40
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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