Molecule

ID:120615

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₃
Molecular Mass
211.25758
Exact Mass
211.12084341
Charge
0
InChI
InChI=1S/C11H17NO3/c1-14-10-4-3-9(7-11(10)15-2)8-12-5-6-13/h3-4,7,12-13H,5-6,8H2,1-2H3
InChIKey
DDFNDLKNICGIQE-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(ccc(c1)CNCCO)OC)OC
Calculated Properties
JChem
Acid pKa
15.601628
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.502953
LogD (pH = 7.4)
-1.0180259
Log P
0.5261501
Molar Refractivity
58.5247
Polarizability
23.032206
Polar Surface Area
50.72
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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