Molecule

ID:22880

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₃
Molecular Mass
314.37888
Exact Mass
314.16304257
Charge
0
InChI
InChI=1S/C18H22N2O3/c1-12(2)11-23-16-7-5-4-6-14(16)18(21)20-15-10-13(19)8-9-17(15)22-3/h4-10,12H,11,19H2,1-3H3,(H,20,21)
InChIKey
NQJDIWATTDTYFG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)c1ccccc1OCC(C)C)N
Isomeric Smiles
C(=O)(c1c(OCC(C)C)cccc1)Nc1cc(N)ccc1OC
Calculated Properties
JChem
Acid pKa
11.631673
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.119038
LogD (pH = 7.4)
3.1645253
Log P
3.1651654
Molar Refractivity
92.9625
Polarizability
34.63667
Polar Surface Area
73.58
Rotatable Bonds
6
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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