Molecule

ID:30971

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₂
Molecular Mass
223.31134
Exact Mass
223.15722892
Charge
0
InChI
InChI=1S/C13H21NO2/c1-3-15-12-8-7-11(6-5-9-14)10-13(12)16-4-2/h7-8,10H,3-6,9,14H2,1-2H3
InChIKey
WMIRKPVYZTYOTL-UHFFFAOYSA-N
Canonic Smiles
NCCCc1ccc(c(c1)OCC)OCC
Isomeric Smiles
c1(c(ccc(c1)CCCN)OCC)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.789472
LogD (pH = 7.4)
-0.26701462
Log P
2.2305174
Molar Refractivity
66.311
Polarizability
26.025146
Polar Surface Area
44.48
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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