Molecule

ID:44644

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₂O₄
Molecular Mass
334.41004
Exact Mass
334.18925732
Charge
0
InChI
InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-9-19(10-12-20)13-15(16(21)22)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,22)
InChIKey
BBMNXLMHULBUDC-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)CC(c1ccccc1)C(=O)O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(CC(C(=O)O)c2ccccc2)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.2484434
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.34911907
LogD (pH = 7.4)
-0.5748857
Log P
-0.3505872
Molar Refractivity
91.1921
Polarizability
35.64867
Polar Surface Area
70.08
Rotatable Bonds
6
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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