Molecule

ID:75323

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₆
Molecular Mass
225.15498
Exact Mass
225.02733695
Charge
0
InChI
InChI=1S/C9H7NO6/c1-16-9(13)6-3-2-5(8(11)12)4-7(6)10(14)15/h2-4H,1H3,(H,11,12)
InChIKey
MIIADZYPHVTLPR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
OC(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)OC
Calculated Properties
JChem
Acid pKa
3.0933235
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.80252737
LogD (pH = 7.4)
-1.8881177
Log P
1.5742899
Molar Refractivity
51.66
Polarizability
19.19326
Polar Surface Area
106.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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