Molecule

ID:22887

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₃
Molecular Mass
300.3523
Exact Mass
300.14739251
Charge
0
InChI
InChI=1S/C17H20N2O3/c1-11(2)22-14-7-4-12(5-8-14)17(20)19-15-10-13(18)6-9-16(15)21-3/h4-11H,18H2,1-3H3,(H,19,20)
InChIKey
XKBQXCWVQLVJNL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)c1ccc(cc1)OC(C)C)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)c1ccc(OC(C)C)cc1
Calculated Properties
JChem
Acid pKa
12.227039
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6506796
LogD (pH = 7.4)
2.6936612
Log P
2.694245
Molar Refractivity
88.3857
Polarizability
32.792713
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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