Molecule

ID:22857

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₃
Molecular Mass
286.32572
Exact Mass
286.13174245
Charge
0
InChI
InChI=1S/C16H18N2O3/c1-11(21-13-6-4-3-5-7-13)16(19)18-14-10-12(17)8-9-15(14)20-2/h3-11H,17H2,1-2H3,(H,18,19)
InChIKey
LBHVTPPEZPVNDM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)C(Oc1ccccc1)C)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)C(Oc1ccccc1)C
Calculated Properties
JChem
Acid pKa
11.510329
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2573175
LogD (pH = 7.4)
2.3092892
Log P
2.310027
Molar Refractivity
82.5406
Polarizability
30.978525
Polar Surface Area
73.58
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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