Molecule

ID:17596

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₅
Molecular Mass
314.29276
Exact Mass
314.09027156
Charge
0
InChI
InChI=1S/C16H14N2O5/c1-11-2-5-13(18(21)22)8-15(11)17-16(20)10-23-14-6-3-12(9-19)4-7-14/h2-9H,10H2,1H3,(H,17,20)
InChIKey
HBGWJCMBUZZPHV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCC(=O)Nc1cc(ccc1C)[N+](=O)[O-]
Isomeric Smiles
c1(cc(ccc1C)[N+](=O)[O-])NC(=O)COc1ccc(cc1)C=O
Calculated Properties
JChem
Polar Surface Area
101.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
Acid pKa
12.334926
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.8937676
LogD (pH = 7.4)
2.8937628
Log P
2.8937676
Molar Refractivity
85.833
Polarizability
31.052055
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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