Molecule

ID:114163

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO
Molecular Mass
231.33334
Exact Mass
231.1623143
Charge
0
InChI
InChI=1S/C15H21NO/c17-15(13-8-4-3-5-9-13)12-16-14-10-6-1-2-7-11-14/h3-5,8-9,14,16H,1-2,6-7,10-12H2
InChIKey
ROPDWTSPGSEWEF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CNC1CCCCCC1
Isomeric Smiles
C(=O)(CNC1CCCCCC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
18.082241
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.498933
LogD (pH = 7.4)
2.1809542
Log P
3.283183
Molar Refractivity
70.2103
Polarizability
27.777023
Polar Surface Area
29.1
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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