Molecule

ID:29507

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₉NO₄
Molecular Mass
407.50206
Exact Mass
407.20965841
Charge
0
InChI
InChI=1S/C25H29NO4/c1-2-27-15-16-28-24-13-11-21(12-14-24)20-26-22-7-6-10-25(19-22)30-18-17-29-23-8-4-3-5-9-23/h3-14,19,26H,2,15-18,20H2,1H3
InChIKey
KCGDEEKZYZATDE-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccc(cc1)CNc1cccc(c1)OCCOc1ccccc1
Isomeric Smiles
N(c1cc(OCCOc2ccccc2)ccc1)Cc1ccc(cc1)OCCOCC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.8050327
LogD (pH = 7.4)
4.8089857
Log P
4.8090367
Molar Refractivity
120.1351
Polarizability
46.273693
Polar Surface Area
48.95
Rotatable Bonds
13
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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