Molecule

ID:22971

General Information
Structure
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-4-17(22-14-8-5-7-12(2)11-14)18(21)20-16-10-6-9-15(19)13(16)3/h5-11,17H,4,19H2,1-3H3,(H,20,21)
InChIKey
PUXOJBGJSUVLTR-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cccc(c1C)N)Oc1cccc(c1)C
Isomeric Smiles
C(=O)(Nc1c(c(N)ccc1)C)C(Oc1cc(ccc1)C)CC
Calculated Properties
JChem
Acid pKa
12.6812315
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.008405
LogD (pH = 7.4)
4.016951
Log P
4.017063
Molar Refractivity
90.6838
Polarizability
33.83465
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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