Molecule

ID:106529

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂FN₃O₄
Molecular Mass
421.5055832
Exact Mass
421.23768474
Charge
0
InChI
InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1
InChIKey
DKMMRKMNRYVVBC-OALUTQOASA-N
Canonic Smiles
FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)CC(C)C)CCc1ccccc1
Isomeric Smiles
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CF
Calculated Properties
JChem
Acid pKa
12.458253
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3573968
LogD (pH = 7.4)
2.3573935
Log P
2.3573968
Molar Refractivity
111.2379
Polarizability
43.13123
Polar Surface Area
87.74
Rotatable Bonds
10
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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