Molecule

ID:41026

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3
InChIKey
PYVMIAYOZLGBQM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)COc1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1(c(OCC(=O)C)cccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.277096
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5631676
LogD (pH = 7.4)
1.5631676
Log P
1.5631676
Molar Refractivity
48.4774
Polarizability
18.538506
Polar Surface Area
69.44
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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