Molecule

ID:73890

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₄
Molecular Mass
306.35688
Exact Mass
306.15795719
Charge
0
InChI
InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-7-5-4-6-12(13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKey
SSBZXKJSOFJQBW-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ccccc1C(=O)O)OC(C)(C)C
Isomeric Smiles
N1(c2c(cccc2)C(=O)O)CCN(C(=O)OC(C)(C)C)CC1
Calculated Properties
JChem
Acid pKa
4.5440936
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4833432
LogD (pH = 7.4)
-0.28888223
Log P
2.4861374
Molar Refractivity
83.4933
Polarizability
31.577349
Polar Surface Area
70.08
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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