Molecule

ID:106139

General Information
Structure
MolImage
Molecular Formula
C₃₉H₄₃F₄N₇O₁₂
Molecular Mass
877.7920328
Exact Mass
877.29058273
Charge
0
InChI
InChI=1S/C37H42FN7O10.C2HF3O2/c1-53-32(47)13-12-27(34(49)44-30(15-24-19-39-21-41-24)36(51)43-28(31(46)17-38)16-33(48)54-2)42-35(50)29(14-23-18-40-26-11-7-6-10-25(23)26)45-37(52)55-20-22-8-4-3-5-9-22;3-2(4,5)1(6)7/h3-11,18-19,21,27-30,40H,12-17,20H2,1-2H3,(H,39,41)(H,42,50)(H,43,51)(H,44,49)(H,45,52);(H,6,7)
InChIKey
SFRXBVMCPSZZHE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.COC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)CF)CC(=O)OC)Cc1nc[nH]c1)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
Isomeric Smiles
COC(=O)CCC(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)OC)C(=O)CF.OC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.291196
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
0.21509877
LogD (pH = 7.4)
0.94708157
Log P
0.9974054
Molar Refractivity
190.6962
Polarizability
75.35483
Polar Surface Area
239.77
Rotatable Bonds
24
Lipinski's Rule of Five
false
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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