Molecule

ID:28766

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉NO₃
Molecular Mass
355.47056
Exact Mass
355.21474379
Charge
0
InChI
InChI=1S/C22H29NO3/c1-3-18(26-21-12-6-4-9-17(21)2)15-23-20-11-5-7-13-22(20)25-16-19-10-8-14-24-19/h4-7,9,11-13,18-19,23H,3,8,10,14-16H2,1-2H3
InChIKey
PINYTAIFLQJEFY-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1ccccc1C)CNc1ccccc1OCC1CCCO1
Isomeric Smiles
c1(OC(CNc2c(OCC3OCCC3)cccc2)CC)c(C)cccc1
Calculated Properties
JChem
Acid pKa
18.968586
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.759889
LogD (pH = 7.4)
4.8029327
Log P
4.80351
Molar Refractivity
105.5059
Polarizability
40.725616
Polar Surface Area
39.72
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
References
Bioactivity
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