Molecule

ID:29354

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇NO₃
Molecular Mass
341.44398
Exact Mass
341.19909373
Charge
0
InChI
InChI=1S/C21H27NO3/c1-2-17-5-9-19(10-6-17)24-15-13-22-18-7-11-20(12-8-18)25-16-21-4-3-14-23-21/h5-12,21-22H,2-4,13-16H2,1H3
InChIKey
XAKNQACDELNILW-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)OCCNc1ccc(cc1)OCC1CCCO1
Isomeric Smiles
O1C(COc2ccc(NCCOc3ccc(cc3)CC)cc2)CCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.1426554
LogD (pH = 7.4)
4.306434
Log P
4.3089814
Molar Refractivity
101.1641
Polarizability
38.877552
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
No Data Available
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Molecule Details
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References
Bioactivity
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