Molecule

ID:76207

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₂O₄
Molecular Mass
334.41004
Exact Mass
334.18925732
Charge
0
InChI
InChI=1S/C18H26N2O4/c1-13-5-7-14(8-6-13)15(16(21)22)19-9-11-20(12-10-19)17(23)24-18(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,21,22)
InChIKey
CLCQDAVXBHICCA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)C)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CCN(CC1)C(c1ccc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.1922569
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.17839737
LogD (pH = 7.4)
-0.02566405
Log P
0.18143879
Molar Refractivity
91.2223
Polarizability
35.57094
Polar Surface Area
70.08
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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