Molecule

ID:29123

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁NO₂
Molecular Mass
271.35414
Exact Mass
271.15722892
Charge
0
InChI
InChI=1S/C17H21NO2/c1-13-7-6-8-14(2)17(13)20-12-11-18-15-9-4-5-10-16(15)19-3/h4-10,18H,11-12H2,1-3H3
InChIKey
ZNLUHISWCQNSID-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NCCOc1c(C)cccc1C
Isomeric Smiles
c1(c(cccc1C)C)OCCNc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
19.252748
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.91738
LogD (pH = 7.4)
3.958692
Log P
3.959245
Molar Refractivity
83.3496
Polarizability
31.484673
Polar Surface Area
30.49
Rotatable Bonds
6
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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