Molecule

ID:106512

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀FN₃O₄
Molecular Mass
407.4790032
Exact Mass
407.22203468
Charge
0
InChI
InChI=1S/C21H30FN3O4/c1-15(2)19(24-21(28)25-10-12-29-13-11-25)20(27)23-17(18(26)14-22)9-8-16-6-4-3-5-7-16/h3-7,15,17,19H,8-14H2,1-2H3,(H,23,27)(H,24,28)/t17-,19-/m0/s1
InChIKey
OHIYFORUMMIZOD-HKUYNNGSSA-N
Canonic Smiles
FCC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)N1CCOCC1)CCc1ccccc1
Isomeric Smiles
CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CF
Calculated Properties
JChem
Acid pKa
12.41553
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9907818
LogD (pH = 7.4)
1.9907782
Log P
1.9907819
Molar Refractivity
106.5599
Polarizability
41.29998
Polar Surface Area
87.74
Rotatable Bonds
9
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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