Molecule

ID:44272

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₄
Molecular Mass
272.25608
Exact Mass
272.07970687
Charge
0
InChI
InChI=1S/C14H12N2O4/c17-16(18)12-3-1-2-11(7-12)15-8-10-4-5-13-14(6-10)20-9-19-13/h1-7,15H,8-9H2
InChIKey
ZWBFXQHQQBRJCG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)NCc1ccc2c(c1)OCO2
Isomeric Smiles
c1cc(cc2c1OCO2)CNc1cc(ccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.93304
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7332702
LogD (pH = 7.4)
2.733709
Log P
2.7337148
Molar Refractivity
73.956
Polarizability
27.256004
Polar Surface Area
76.31
Rotatable Bonds
4
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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