Molecule

ID:22912

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-12(2)14-7-9-15(10-8-14)22-11-18(21)20-17-6-4-5-16(19)13(17)3/h4-10,12H,11,19H2,1-3H3,(H,20,21)
InChIKey
IXWVLDMILHKUFX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1C)N)COc1ccc(cc1)C(C)C
Isomeric Smiles
c1(c(NC(=O)COc2ccc(cc2)C(C)C)cccc1N)C
Calculated Properties
JChem
Acid pKa
12.602015
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.649477
LogD (pH = 7.4)
3.6572614
Log P
3.6573644
Molar Refractivity
90.8155
Polarizability
33.832523
Polar Surface Area
64.35
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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