Molecule

ID:29357

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇NO₂
Molecular Mass
325.44458
Exact Mass
325.20417911
Charge
0
InChI
InChI=1S/C21H27NO2/c1-16(2)18-7-5-17(6-8-18)14-22-19-9-11-20(12-10-19)24-15-21-4-3-13-23-21/h5-12,16,21-22H,3-4,13-15H2,1-2H3
InChIKey
KCTIKNRQBBNLDS-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)CNc1ccc(cc1)OCC1CCCO1)C
Isomeric Smiles
c1(ccc(CNc2ccc(OCC3OCCC3)cc2)cc1)C(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5724354
LogD (pH = 7.4)
4.6749463
Log P
4.676424
Molar Refractivity
99.7731
Polarizability
38.214947
Polar Surface Area
30.49
Rotatable Bonds
7
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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