Molecule

ID:23550

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey
AVDLFIONKHGQAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(OCC(=O)O)cc1)[O-]
Calculated Properties
JChem
Acid pKa
2.5038977
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6514528
LogD (pH = 7.4)
-2.277651
Log P
1.2335421
Molar Refractivity
45.9305
Polarizability
17.242052
Polar Surface Area
92.35
Rotatable Bonds
4
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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