Molecule

ID:106369

General Information
Structure
MolImage
Molecular Formula
C₃₅H₃₈F₃N₇O₉
Molecular Mass
757.7129296
Exact Mass
757.26831049
Charge
0
InChI
InChI=1S/C35H38F3N7O9/c36-35(37,38)24-16-30(48)54-28-15-21(9-10-23(24)28)42-31(49)25(8-4-5-13-39)43-32(50)26(11-12-29(46)47)44-33(51)27(14-22-17-40-19-41-22)45-34(52)53-18-20-6-2-1-3-7-20/h1-3,6-7,9-10,15-17,19,25-27H,4-5,8,11-14,18,39H2,(H,40,41)(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,46,47)/t25-,26-,27-/m0/s1
InChIKey
XYLYPIJCFOIGQR-QKDODKLFSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)OCc1ccccc1)CCC(=O)O
Isomeric Smiles
NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5046947
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-1.5463225
LogD (pH = 7.4)
-0.8109751
Log P
-0.7759973
Molar Refractivity
184.8531
Polarizability
70.06468
Polar Surface Area
243.93
Rotatable Bonds
20
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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