Molecule

ID:22843

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-18(2,3)13-7-5-12(6-8-13)17(21)20-15-11-14(19)9-10-16(15)22-4/h5-11H,19H2,1-4H3,(H,20,21)
InChIKey
LMPNIBXTCMXKQO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)c1ccc(cc1)C(C)(C)C)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)c1ccc(C(C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
12.160793
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5728824
LogD (pH = 7.4)
3.6229043
Log P
3.6235898
Molar Refractivity
91.421
Polarizability
33.8841
Polar Surface Area
64.35
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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