Molecule

ID:83582

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₆
Molecular Mass
329.3041
Exact Mass
329.08993721
Charge
0
InChI
InChI=1S/C17H15NO6/c1-22-10-23-14-5-3-2-4-13(14)15(19)17-16(24-17)11-6-8-12(9-7-11)18(20)21/h2-9,16-17H,10H2,1H3
InChIKey
WMGSAHVWIFUGFW-UHFFFAOYSA-N
Canonic Smiles
COCOc1ccccc1C(=O)C1OC1c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
O1C(C1c1ccc(cc1)[N+](=O)[O-])C(=O)c1ccccc1OCOC
Calculated Properties
JChem
Acid pKa
14.903318
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.0268817
LogD (pH = 7.4)
3.0268817
Log P
3.0268817
Molar Refractivity
84.6142
Polarizability
32.43105
Polar Surface Area
93.88
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
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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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