Molecule

ID:58498

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₂
Molecular Mass
223.31134
Exact Mass
223.15722892
Charge
0
InChI
InChI=1S/C13H21NO2/c15-2-1-14-12(16)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,15H,1-8H2,(H,14,16)
InChIKey
NTTQULFFWFZCKD-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C1C2CC3(CC1CC(C3)C2)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
15.372709
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1063921
LogD (pH = 7.4)
1.1064075
Log P
1.1064078
Molar Refractivity
61.3995
Polarizability
24.321302
Polar Surface Area
49.33
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
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Molecule Details
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References
Bioactivity
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