Molecule

ID:48280

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₄
Molecular Mass
298.29336
Exact Mass
298.09535694
Charge
0
InChI
InChI=1S/C16H14N2O4/c19-16(20)12-5-6-14(15(9-12)18(21)22)17-8-7-11-3-1-2-4-13(11)10-17/h1-6,9H,7-8,10H2,(H,19,20)
InChIKey
GQIMFZXBJJKUCB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCc2c(C1)cccc2)C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(N2Cc3c(CC2)cccc3)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3375015
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2536886
LogD (pH = 7.4)
0.5078415
Log P
3.4432185
Molar Refractivity
82.9897
Polarizability
29.994505
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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