Molecule

ID:125774

General Information
Structure
MolImage
Molecular Formula
C₄₀H₄₄N₄O₅S
Molecular Mass
692.86616
Exact Mass
692.30324153
Charge
0
InChI
InChI=1S/C40H44N4O5S/c1-25(45)44-29(18-28-10-8-9-11-33(28)44)24-49-30-16-17-34-32(19-30)36(50-39(2,3)4)35(20-40(5,6)38(46)47)43(34)23-26-12-14-27(15-13-26)37-41-21-31(48-7)22-42-37/h8-17,19,21-22,29H,18,20,23-24H2,1-7H3,(H,46,47)
InChIKey
VYXWHVDEWWHDLH-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(nc1)c1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)O)(C)C)SC(C)(C)C)OCC1Cc2c(N1C(=O)C)cccc2
Isomeric Smiles
n1cc(OC)cnc1c1ccc(cc1)Cn1c(CC(C)(C)C(=O)O)c(c2c1ccc(c2)OCC1Cc2ccccc2N1C(=O)C)SC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.367452
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
6.136106
LogD (pH = 7.4)
4.3711443
Log P
7.298349
Molar Refractivity
208.431
Polarizability
77.974846
Polar Surface Area
106.78
Rotatable Bonds
12
Lipinski's Rule of Five
false
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
References
Bioactivity
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