Molecule

ID:129402

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₉N₃O₃
Molecular Mass
431.52676
Exact Mass
431.2208918
Charge
0
InChI
InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)
InChIKey
PJSUYRBCBFPCQW-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)cc(cc2)CC1CCN(CC1)CCOc1cccc2c1ccc(n2)C
Isomeric Smiles
O=C1COc2ccc(cc2N1)CC1CCN(CC1)CCOc1cccc2nc(ccc12)C
Calculated Properties
JChem
Acid pKa
11.626483
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.077986695
LogD (pH = 7.4)
1.9377272
Log P
3.62037
Molar Refractivity
125.2068
Polarizability
49.270054
Polar Surface Area
63.69
Rotatable Bonds
6
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
References
Bioactivity
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