Molecule

ID:87004

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₅
Molecular Mass
224.17022
Exact Mass
224.04332137
Charge
0
InChI
InChI=1S/C9H8N2O5/c1-5(12)10-8-3-2-6(11(15)16)4-7(8)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
InChIKey
QKTQWLSLKHKTST-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)C(=O)O)NC(=O)C)[O-]
Calculated Properties
JChem
Acid pKa
3.1678598
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.84890217
LogD (pH = 7.4)
-1.9924037
Log P
1.4585233
Molar Refractivity
55.5019
Polarizability
19.60425
Polar Surface Area
112.22
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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