Molecule

ID:30708

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₃
Molecular Mass
211.25758
Exact Mass
211.12084341
Charge
0
InChI
InChI=1S/C11H17NO3/c1-12-7-9(13)8-15-11-5-3-10(14-2)4-6-11/h3-6,9,12-13H,7-8H2,1-2H3
InChIKey
JYZQTOABTDTHEF-UHFFFAOYSA-N
Canonic Smiles
CNCC(COc1ccc(cc1)OC)O
Isomeric Smiles
O(c1ccc(cc1)OC)CC(O)CNC
Calculated Properties
JChem
Acid pKa
14.088859
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5087242
LogD (pH = 7.4)
-1.4082378
Log P
0.6631649
Molar Refractivity
57.6713
Polarizability
23.03429
Polar Surface Area
50.72
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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