Molecule

ID:25823

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₅
Molecular Mass
301.294
Exact Mass
301.09502259
Charge
0
InChI
InChI=1S/C16H15NO5/c1-11-7-14(4-5-15(11)17(19)20)22-10-13-8-12(9-18)3-6-16(13)21-2/h3-9H,10H2,1-2H3
InChIKey
JJHMHLVFWHXKEK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1COc1ccc(c(c1)C)[N+](=O)[O-])C=O
Isomeric Smiles
[N+](=O)(c1c(cc(OCc2c(ccc(c2)C=O)OC)cc1)C)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.5482843
LogD (pH = 7.4)
3.5482843
Log P
3.5482843
Molar Refractivity
82.5469
Polarizability
30.501438
Polar Surface Area
81.35
Rotatable Bonds
6
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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