Molecule

ID:106532

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈FN₃O₇
Molecular Mass
453.4613232
Exact Mass
453.19112847
Charge
0
InChI
InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1
InChIKey
SUUHZYLYARUNIA-YEWWUXTCSA-N
Canonic Smiles
FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C)CC(=O)O
Isomeric Smiles
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CF
Calculated Properties
JChem
Acid pKa
4.1306753
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.22448704
LogD (pH = 7.4)
-1.9194105
Log P
1.1600142
Molar Refractivity
109.3643
Polarizability
42.778816
Polar Surface Area
150.9
Rotatable Bonds
13
Lipinski's Rule of Five
true
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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