Molecule

ID:11385

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-17-11-7-9(12(18-2)6-8(11)14)15-13(16)10-4-3-5-19-10/h3-7H,14H2,1-2H3,(H,15,16)
InChIKey
YKHBARWTAYVMQM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)c(cc1NC(=O)c1ccco1)OC
Isomeric Smiles
c1cc(oc1)C(=O)Nc1cc(c(cc1OC)N)OC
Calculated Properties
JChem
Acid pKa
9.907633
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9779326
LogD (pH = 7.4)
0.9797865
Log P
0.9811088
Molar Refractivity
71.6092
Polarizability
26.039164
Polar Surface Area
86.72
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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