Molecule

ID:106600

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₈F₂N₂O₇
Molecular Mass
506.4958264
Exact Mass
506.18645769
Charge
0
InChI
InChI=1S/C25H28F2N2O7/c1-15(2)22(29-25(33)36-13-16-8-5-4-6-9-16)24(32)28-19(12-21(31)34-3)20(30)14-35-23-17(26)10-7-11-18(23)27/h4-11,15,19,22H,12-14H2,1-3H3,(H,28,32)(H,29,33)/t19-,22-/m0/s1
InChIKey
VHFHKKNQQDNQDK-UGKGYDQZSA-N
Canonic Smiles
COC(=O)C[C@@H](C(=O)COc1c(F)cccc1F)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
Isomeric Smiles
COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)COc1c(F)cccc1F
Calculated Properties
JChem
Acid pKa
11.184444
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.5708902
LogD (pH = 7.4)
3.5708277
Log P
3.570891
Molar Refractivity
123.2208
Polarizability
48.01626
Polar Surface Area
120.03
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation