Molecule
ID:78638
General Information
Molecular Formula
C₂₆H₃₅N₃O₄
Molecular Mass
453.5738
Exact Mass
453.26275662
Charge
0
InChI
InChI=1S/C26H35N3O4/c1-32-24-6-8-25(9-7-24)33-19-22(30)16-27-21-11-13-28(14-12-21)17-23(31)18-29-15-10-20-4-2-3-5-26(20)29/h2-10,15,21-23,27,30-31H,11-14,16-19H2,1H3
InChIKey
PCHFZIUQJBKFIR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCC(CNC1CCN(CC1)CC(Cn1ccc2c1cccc2)O)O
Isomeric Smiles
n1(ccc2c1cccc2)CC(CN1CCC(NCC(COc2ccc(cc2)OC)O)CC1)O
Calculated Properties
JChem
Acid pKa
13.924828
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.1629596
LogD (pH = 7.4)
-0.7472407
Log P
2.183795
Molar Refractivity
129.1571
Polarizability
52.069267
Polar Surface Area
79.12
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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