Molecule

ID:28699

General Information
Structure
Molecular Formula
C₁₇H₂₁NO₂
Molecular Mass
271.35414
Exact Mass
271.15722892
Charge
0
InChI
InChI=1S/C17H21NO2/c1-14(2)20-17-11-7-6-10-16(17)18-12-13-19-15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3
InChIKey
QUCJTWKBWHDJBK-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccccc1NCCOc1ccccc1)C
Isomeric Smiles
c1(OC(C)C)c(NCCOc2ccccc2)cccc1
Calculated Properties
JChem
Acid pKa
19.195925
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6670206
LogD (pH = 7.4)
3.705275
Log P
3.7057853
Molar Refractivity
82.4346
Polarizability
31.640562
Polar Surface Area
30.49
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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