Molecule

ID:48282

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₄
Molecular Mass
298.29336
Exact Mass
298.09535694
Charge
0
InChI
InChI=1S/C16H14N2O4/c19-16(20)12-7-8-14(15(10-12)18(21)22)17-9-3-5-11-4-1-2-6-13(11)17/h1-2,4,6-8,10H,3,5,9H2,(H,19,20)
InChIKey
WHHGCGKAWLPAJJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCCc2c1cccc2)C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(N2c3c(CCC2)cccc3)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2660313
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4624681
LogD (pH = 7.4)
0.73141116
Log P
3.7188718
Molar Refractivity
81.9324
Polarizability
29.994564
Polar Surface Area
86.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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