Molecule

ID:22998

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-11-7-5-8-12(2)17(11)22-14(4)18(21)20-16-10-6-9-15(19)13(16)3/h5-10,14H,19H2,1-4H3,(H,20,21)
InChIKey
OBIKKAHJEVHJRH-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1cccc(c1C)N)Oc1c(C)cccc1C
Isomeric Smiles
C(=O)(Nc1c(c(N)ccc1)C)C(Oc1c(cccc1C)C)C
Calculated Properties
JChem
Acid pKa
12.807705
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.000581
LogD (pH = 7.4)
4.007867
Log P
4.007962
Molar Refractivity
91.201
Polarizability
33.758343
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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