Molecule

ID:18149

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₃
Molecular Mass
209.2417
Exact Mass
209.10519335
Charge
0
InChI
InChI=1S/C11H15NO3/c13-5-1-4-12-7-9-2-3-10-11(6-9)15-8-14-10/h2-3,6,12-13H,1,4-5,7-8H2
InChIKey
ISHQSTRBVFIZHS-UHFFFAOYSA-N
Canonic Smiles
OCCCNCc1ccc2c(c1)OCO2
Isomeric Smiles
c12c(OCO1)ccc(c2)CNCCCO
Calculated Properties
JChem
Acid pKa
15.933823
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5765684
LogD (pH = 7.4)
-1.2274547
Log P
0.52468586
Molar Refractivity
56.2306
Polarizability
22.305183
Polar Surface Area
50.72
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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