Molecule

ID:29565

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₂
Molecular Mass
327.46046
Exact Mass
327.21982917
Charge
0
InChI
InChI=1S/C21H29NO2/c1-4-5-15-24-21-9-7-6-8-20(21)22-14-16-23-19-12-10-18(11-13-19)17(2)3/h6-13,17,22H,4-5,14-16H2,1-3H3
InChIKey
TXQFIRYJSXFYKS-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccccc1NCCOc1ccc(cc1)C(C)C
Isomeric Smiles
c1(ccc(cc1)OCCNc1c(OCCCC)cccc1)C(C)C
Calculated Properties
JChem
Acid pKa
19.222042
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.461152
LogD (pH = 7.4)
5.500781
Log P
5.5013103
Molar Refractivity
101.3316
Polarizability
38.941147
Polar Surface Area
30.49
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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