Molecule

ID:16841

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₃
Molecular Mass
225.28416
Exact Mass
225.13649347
Charge
0
InChI
InChI=1S/C12H19NO3/c1-9(13-6-7-14)11-8-10(15-2)4-5-12(11)16-3/h4-5,8-9,13-14H,6-7H2,1-3H3
InChIKey
WBFCXRMFLRGWSD-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(OC)ccc1OC)NCCO
Isomeric Smiles
c1(c(ccc(c1)OC)OC)C(NCCO)C
Calculated Properties
JChem
Acid pKa
15.601151
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.859871
LogD (pH = 7.4)
-0.18565278
Log P
0.9427251
Molar Refractivity
62.9435
Polarizability
24.869436
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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