Molecule

ID:1272

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃NO₂
Molecular Mass
261.35932
Exact Mass
261.17287898
Charge
0
InChI
InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3
InChIKey
UVAZQQHAVMNMHE-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)OC1(CCN(CC1C)C)c1ccccc1
Isomeric Smiles
O(C1(C(CN(CC1)C)C)c1ccccc1)C(=O)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.36877137
LogD (pH = 7.4)
1.2693775
Log P
2.7774558
Molar Refractivity
76.4094
Polarizability
30.30668
Polar Surface Area
29.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.24
LOG S
-2.74
Solubility (Water)
4.75e-01 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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