Molecule

ID:5216

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃NO₃
Molecular Mass
265.34802
Exact Mass
265.1677936
Charge
0
InChI
InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1
InChIKey
HVMGGHDPXHODHE-AWEZNQCLSA-N
Canonic Smiles
O[C@@H](CN1CCOCC1)COc1cc(C)ccc1C
Isomeric Smiles
Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1
Calculated Properties
JChem
Acid pKa
14.078782
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8234194
LogD (pH = 7.4)
1.9393581
Log P
2.0122263
Molar Refractivity
75.6597
Polarizability
29.533466
Polar Surface Area
41.93
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.3
LOG S
-1.59
Solubility (Water)
6.75e+00 g/l
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
References
Bioactivity
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