Molecule

ID:29574

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₉NO₃
Molecular Mass
391.50266
Exact Mass
391.21474379
Charge
0
InChI
InChI=1S/C25H29NO3/c1-2-3-16-29-25-15-8-7-14-24(25)26-20-21-10-9-13-23(19-21)28-18-17-27-22-11-5-4-6-12-22/h4-15,19,26H,2-3,16-18,20H2,1H3
InChIKey
VZSZBHDZMWFDGB-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccccc1NCc1cccc(c1)OCCOc1ccccc1
Isomeric Smiles
N(c1c(OCCCC)cccc1)Cc1cc(OCCOc2ccccc2)ccc1
Calculated Properties
JChem
Acid pKa
19.012222
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.7995496
LogD (pH = 7.4)
5.8227987
Log P
5.823103
Molar Refractivity
118.2166
Polarizability
45.601448
Polar Surface Area
39.72
Rotatable Bonds
12
Lipinski's Rule of Five
false
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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