Molecule

ID:54178

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₆
Molecular Mass
227.17086
Exact Mass
227.04298701
Charge
0
InChI
InChI=1S/C9H9NO6/c1-15-8-3-5(9(12)16-2)6(10(13)14)4-7(8)11/h3-4,11H,1-2H3
InChIKey
SKKNLIAUOSEGNQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(OC)c(cc1[N+](=O)[O-])O
Isomeric Smiles
c1(c(cc(c(c1)C(=O)OC)[N+](=O)[O-])O)OC
Calculated Properties
JChem
Acid pKa
7.985585
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4540658
LogD (pH = 7.4)
1.356227
Log P
1.4554703
Molar Refractivity
53.8521
Polarizability
19.949846
Polar Surface Area
101.58
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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