Molecule

ID:78637

General Information
Structure
Molecular Formula
C₂₀H₂₆N₂O₄S
Molecular Mass
390.49644
Exact Mass
390.16132832
Charge
0
InChI
InChI=1S/C20H26N2O4S/c1-25-17-5-7-18(8-6-17)26-15-16(23)14-21-9-3-10-22(12-11-21)20(24)19-4-2-13-27-19/h2,4-8,13,16,23H,3,9-12,14-15H2,1H3
InChIKey
AIWPHFPVMKTQKE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCC(CN1CCCN(CC1)C(=O)c1cccs1)O
Isomeric Smiles
OC(CN1CCN(CCC1)C(=O)c1sccc1)COc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
14.078994
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.27345818
LogD (pH = 7.4)
1.7458745
Log P
1.9472424
Molar Refractivity
105.7131
Polarizability
40.793087
Polar Surface Area
62.24
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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