Molecule

ID:78784

General Information
Structure
Molecular Formula
C₁₇H₁₅NO₆
Molecular Mass
329.3041
Exact Mass
329.08993721
Charge
0
InChI
InChI=1S/C17H15NO6/c1-23-15-9-13(7-8-17(19)20)14(18(21)22)10-16(15)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKey
SOIJJVZBMHJRRI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)O)c(cc1OCc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)OCc1ccccc1)OC)/C=C/C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.1910694
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1995234
LogD (pH = 7.4)
0.03820044
Log P
3.4852011
Molar Refractivity
87.9236
Polarizability
32.7333
Polar Surface Area
101.58
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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