Molecule

ID:121475

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₃
Molecular Mass
225.28416
Exact Mass
225.13649347
Charge
0
InChI
InChI=1S/C12H19NO3/c1-9(14)7-13-8-10-6-11(15-2)4-5-12(10)16-3/h4-6,9,13-14H,7-8H2,1-3H3
InChIKey
KXWPNTWPSSTMTJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CNCC(O)C)OC
Isomeric Smiles
c1(c(ccc(c1)OC)OC)CNCC(O)C
Calculated Properties
JChem
Acid pKa
15.296025
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9152306
LogD (pH = 7.4)
-0.2694055
Log P
0.9427251
Molar Refractivity
62.9435
Polarizability
24.869852
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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