Molecule

ID:106503

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀FN₃O₇
Molecular Mass
467.4879032
Exact Mass
467.20677854
Charge
0
InChI
InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16-,19-/m0/s1
InChIKey
MIFGOLAMNLSLGH-QOKNQOGYSA-N
Canonic Smiles
COC(=O)C[C@@H](C(=O)CF)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C
Isomeric Smiles
COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
Calculated Properties
JChem
Acid pKa
11.600033
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.3059078
LogD (pH = 7.4)
1.3058839
Log P
1.3059082
Molar Refractivity
114.1334
Polarizability
44.83733
Polar Surface Area
139.9
Rotatable Bonds
14
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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