Molecule

ID:20797

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO
Molecular Mass
231.33334
Exact Mass
231.1623143
Charge
0
InChI
InChI=1S/C15H21NO/c1-2-13-4-5-15(10-14(13)3-1)17-11-12-6-8-16-9-7-12/h4-5,10,12,16H,1-3,6-9,11H2
InChIKey
TWEZLUFLGOTKSZ-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)COc1ccc2c(c1)CCC2
Isomeric Smiles
c12c(ccc(c1)OCC1CCNCC1)CCC2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.30380183
LogD (pH = 7.4)
0.15696894
Log P
2.927619
Molar Refractivity
70.3768
Polarizability
27.509348
Polar Surface Area
21.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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