Molecule

ID:14868

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₆
Molecular Mass
225.15498
Exact Mass
225.02733695
Charge
0
InChI
InChI=1S/C9H7NO6/c11-9(12)8-4-15-7-3-5(10(13)14)1-2-6(7)16-8/h1-3,8H,4H2,(H,11,12)
InChIKey
JSFQNXNIULHEFN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1COc2c(O1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c12c(OC(CO2)C(=O)O)ccc(c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.2614017
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.9430424
LogD (pH = 7.4)
-2.4026158
Log P
1.1163021
Molar Refractivity
50.17
Polarizability
19.11469
Polar Surface Area
101.58
Rotatable Bonds
2
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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