Molecule

ID:29458

General Information
Structure
Molecular Formula
C₂₁H₂₉NO₃
Molecular Mass
343.45986
Exact Mass
343.21474379
Charge
0
InChI
InChI=1S/C21H29NO3/c1-3-5-13-24-21-8-6-7-19(16-21)22-17-18-9-11-20(12-10-18)25-15-14-23-4-2/h6-12,16,22H,3-5,13-15,17H2,1-2H3
InChIKey
GPQDGHSJYRHLAU-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1cccc(c1)NCc1ccc(cc1)OCCOCC
Isomeric Smiles
N(c1cc(OCCCC)ccc1)Cc1ccc(cc1)OCCOCC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.484849
LogD (pH = 7.4)
4.488835
Log P
4.488886
Molar Refractivity
103.4565
Polarizability
39.686302
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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