Molecule

ID:18613

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₂
Molecular Mass
223.31134
Exact Mass
223.15722892
Charge
0
InChI
InChI=1S/C13H21NO2/c1-13(2,3)10-4-6-12(7-5-10)16-9-11(15)8-14/h4-7,11,15H,8-9,14H2,1-3H3
InChIKey
LPNCSYWIVAILJB-UHFFFAOYSA-N
Canonic Smiles
NCC(COc1ccc(cc1)C(C)(C)C)O
Isomeric Smiles
C(c1ccc(OCC(O)CN)cc1)(C)(C)C
Calculated Properties
JChem
Acid pKa
14.095948
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0341488
LogD (pH = 7.4)
0.04044175
Log P
1.933312
Molar Refractivity
65.0994
Polarizability
25.964998
Polar Surface Area
55.48
Rotatable Bonds
5
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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