Molecule

ID:121448

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-3-18-13(16)12-8-11(14-15-12)9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15)
InChIKey
SDGZPPOLTPVBLP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]nc(c1)c1ccc(cc1)OC
Isomeric Smiles
c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.623628
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.432793
LogD (pH = 7.4)
2.4085488
Log P
2.4331203
Molar Refractivity
67.6242
Polarizability
26.869143
Polar Surface Area
64.21
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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