Molecule

ID:76562

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₅
Molecular Mass
211.17146
Exact Mass
211.04807239
Charge
0
InChI
InChI=1S/C9H9NO5/c1-2-15-8-4-6(5-11)3-7(9(8)12)10(13)14/h3-5,12H,2H2,1H3
InChIKey
MDWLNBVKBMKTKN-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C=O)cc(c1O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1)C=O)OCC)O)[O-]
Calculated Properties
JChem
Acid pKa
4.9642415
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.8911999
LogD (pH = 7.4)
-0.3025992
Log P
1.5213038
Molar Refractivity
53.1594
Polarizability
19.19242
Polar Surface Area
92.35
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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