Molecule

ID:29596

General Information
Structure
Molecular Formula
C₂₁H₂₉NO₃
Molecular Mass
343.45986
Exact Mass
343.21474379
Charge
0
InChI
InChI=1S/C21H29NO3/c1-3-5-14-24-19-12-10-18(11-13-19)17-22-20-8-6-7-9-21(20)25-16-15-23-4-2/h6-13,22H,3-5,14-17H2,1-2H3
InChIKey
KXGSLKHEVCGESE-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)CNc1ccccc1OCCOCC
Isomeric Smiles
N(c1c(OCCOCC)cccc1)Cc1ccc(cc1)OCCCC
Calculated Properties
JChem
Acid pKa
19.000212
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.4657974
LogD (pH = 7.4)
4.4885874
Log P
4.488886
Molar Refractivity
103.4565
Polarizability
39.687294
Polar Surface Area
39.72
Rotatable Bonds
12
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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