Molecule

ID:29599

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉NO₃
Molecular Mass
343.45986
Exact Mass
343.21474379
Charge
0
InChI
InChI=1S/C21H29NO3/c1-4-23-12-13-24-21-11-6-5-10-20(21)22-15-18-8-7-9-19(14-18)25-16-17(2)3/h5-11,14,17,22H,4,12-13,15-16H2,1-3H3
InChIKey
UDEJAYVNIUUVRQ-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccccc1NCc1cccc(c1)OCC(C)C
Isomeric Smiles
N(c1c(OCCOCC)cccc1)Cc1cc(OCC(C)C)ccc1
Calculated Properties
JChem
Acid pKa
18.993212
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.386373
LogD (pH = 7.4)
4.4089937
Log P
4.4092903
Molar Refractivity
103.3271
Polarizability
39.687313
Polar Surface Area
39.72
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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