Molecule

ID:84099

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅NO₅
Molecular Mass
349.3368
Exact Mass
349.09502259
Charge
0
InChI
InChI=1S/C20H15NO5/c1-25-17-8-4-14(5-9-17)19(22)12-10-18-11-13-20(26-18)15-2-6-16(7-3-15)21(23)24/h2-13H,1H3
InChIKey
FVRSBTGWPRLARO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)/C=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(cc1)c1ccc(o1)/C=C/C(=O)c1ccc(cc1)OC)[O-]
Calculated Properties
JChem
Acid pKa
15.264867
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.3001113
LogD (pH = 7.4)
4.3001113
Log P
4.3001113
Molar Refractivity
98.0695
Polarizability
37.520535
Polar Surface Area
85.26
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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