Molecule

ID:106857

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₅
Molecular Mass
224.17022
Exact Mass
224.04332137
Charge
0
InChI
InChI=1S/C9H8N2O5/c1-5(12)10-8-4-6(11(15)16)2-3-7(8)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
InChIKey
OAYHLMVCNPUEPI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(ccc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
CC(=O)Nc1cc(ccc1C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.0984085
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9135834
LogD (pH = 7.4)
-2.0031533
Log P
1.4585233
Molar Refractivity
55.5019
Polarizability
19.6049
Polar Surface Area
112.22
Rotatable Bonds
3
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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