Molecule

ID:44271

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c1-19-14-7-5-11(6-8-14)10-15-12-3-2-4-13(9-12)16(17)18/h2-9,15H,10H2,1H3
InChIKey
KEAKJFQOFXVQFJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)CNc1cccc(c1)[N+](=O)[O-])OC
Calculated Properties
JChem
Acid pKa
18.940582
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.952362
LogD (pH = 7.4)
2.9528043
Log P
2.95281
Molar Refractivity
74.6523
Polarizability
27.278034
Polar Surface Area
67.08
Rotatable Bonds
5
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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