Molecule

ID:78675

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁NO₅
Molecular Mass
297.26224
Exact Mass
297.06372246
Charge
0
InChI
InChI=1S/C16H11NO5/c18-14(12-2-1-3-13(9-12)17(19)20)6-4-11-5-7-15-16(8-11)22-10-21-15/h1-9H,10H2
InChIKey
MALGARLLWBWYQV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)[N+](=O)[O-])/C=C/c1ccc2c(c1)OCO2
Isomeric Smiles
[N+](=O)(c1cccc(c1)C(=O)/C=C/c1cc2c(cc1)OCO2)[O-]
Calculated Properties
JChem
Acid pKa
16.506569
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.453543
LogD (pH = 7.4)
3.453543
Log P
3.453543
Molar Refractivity
79.9686
Polarizability
29.68275
Polar Surface Area
81.35
Rotatable Bonds
4
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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