Molecule

ID:21736

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H7NO5/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey
TYHHDWAHJRRYCU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(OCC(=O)O)cccc1)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-2.20
LogD (pH = 5.5)
-0.98
Log P
1.23
Rotatable Bonds
4
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.27
Polar Surface Area
89.67
Polarizability
17.15
Molar Refractivity
44.93
LOG S
-2.24
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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