Molecule

ID:133816

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₄F₉N₅O₉
Molecular Mass
777.6733888
Exact Mass
777.29953199
Charge
0
InChI
InChI=1S/C23H41N5O3.3C2HF3O2/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24;3*3-2(4,5)1(6)7/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30);3*(H,6,7)/t21-;;;/m0.../s1
InChIKey
UROZAUWUTBOQNV-YDULTXHLSA-N
Canonic Smiles
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCCNCCCNCCCCNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CCC
Isomeric Smiles
CCCC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCCCCNCCCNCCCN.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
9.289156
H Acceptors
6
H Donor
6
LogD (pH = 5.5)
-7.7672243
LogD (pH = 7.4)
-5.0123677
Log P
-0.9445782
Molar Refractivity
125.1272
Polarizability
49.234535
Polar Surface Area
128.51
Rotatable Bonds
21
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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