Molecule

ID:128899

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₆F₂N₂O₂
Molecular Mass
470.5944464
Exact Mass
470.27448484
Charge
0
InChI
InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1
InChIKey
WHPJOAUPIZDJNX-AGGGUQDCSA-N
Canonic Smiles
Fc1ccc(c(c1)F)[C@@H]1CN(C[C@H]1C(=O)N1C[C@H](C)[C@@]([C@@H](C1)C)(O)c1ccccc1)C(C)(C)C
Isomeric Smiles
C[C@@H]1CN(C[C@@H]([C@]1(c1ccccc1)O)C)C(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1F)F)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.639824
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1560475
LogD (pH = 7.4)
2.7287335
Log P
4.378117
Molar Refractivity
131.0949
Polarizability
50.586327
Polar Surface Area
43.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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