Molecule

ID:5057

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO₅
Molecular Mass
233.17698
Exact Mass
233.03242233
Charge
0
InChI
InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)
InChIKey
XUFDYUSOQQYQRL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccccc1c1ccc(o1)C(=O)O
Isomeric Smiles
OC(=O)c1oc(cc1)c1ccccc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.1254525
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.14870837
LogD (pH = 7.4)
-1.2593764
Log P
2.198286
Molar Refractivity
58.0435
Polarizability
22.403389
Polar Surface Area
96.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.36
LOG S
-3.47
Solubility (Water)
7.93e-02 g/l
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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