Molecule

ID:29041

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO
Molecular Mass
207.31194
Exact Mass
207.1623143
Charge
0
InChI
InChI=1S/C13H21NO/c1-3-4-9-14-10-11-15-13-7-5-12(2)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3
InChIKey
BWHPBHJWZHBGGY-UHFFFAOYSA-N
Canonic Smiles
CCCCNCCOc1ccc(cc1)C
Isomeric Smiles
c1(ccc(cc1)C)OCCNCCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.086332515
LogD (pH = 7.4)
0.98112535
Log P
3.2884915
Molar Refractivity
64.1604
Polarizability
25.376019
Polar Surface Area
21.26
Rotatable Bonds
7
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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