Molecule

ID:24140

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₂O₅
Molecular Mass
348.39356
Exact Mass
348.16852188
Charge
0
InChI
InChI=1S/C16H20N2O3.C2H4O2/c19-16(20)5-6-18-12-13(11-17-7-9-21-10-8-17)14-3-1-2-4-15(14)18;1-2(3)4/h1-4,12H,5-11H2,(H,19,20);1H3,(H,3,4)
InChIKey
PWBOAYMCKTYOOL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cc(c2c1cccc2)CN1CCOCC1.CC(=O)O
Isomeric Smiles
c12c(n(cc1CN1CCOCC1)CCC(=O)O)cccc2.O=C(O)C
Calculated Properties
JChem
Acid pKa
4.2868395
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8416462
LogD (pH = 7.4)
-1.1158254
Log P
-0.8391891
Molar Refractivity
80.4424
Polarizability
32.25673
Polar Surface Area
54.7
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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3-(3-Morpholin-4-ylmethyl-indol-1-yl)-propionic acid acetate|3-[3-(morpholin-4-ylmethyl)indol-1-yl]propanoic acid; acetic acid|3-[3-(morpholin-4-ylmethyl)-1H-indol-1-yl]propanoic acid; acetic acid | Molfinder