Molecule

ID:5109

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₅
Molecular Mass
259.21426
Exact Mass
259.04807239
Charge
0
InChI
InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChIKey
ICLKAUQIPVFHOI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(ccc(c1O)O)C(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccc(c(c1[N+](=O)[O-])O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.202656
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.687791
LogD (pH = 7.4)
1.607088
Log P
2.7654524
Molar Refractivity
67.92
Polarizability
25.108582
Polar Surface Area
103.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.36
LOG S
-3.33
Solubility (Water)
1.22e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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