Molecule

ID:106295

General Information
Structure
Molecular Formula
C₂₄H₂₂F₃N₃O₄
Molecular Mass
473.4443896
Exact Mass
473.15624086
Charge
0
InChI
InChI=1S/C24H22F3N3O4/c25-24(26,27)17-13-21(31)34-20-12-15(8-9-16(17)20)29-22(32)19-7-4-10-30(19)23(33)18(28)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12-13,18-19H,4,7,10-11,28H2,(H,29,32)/t18-,19-/m0/s1
InChIKey
KNTZFANRJMTRLY-OALUTQOASA-N
Canonic Smiles
O=C([C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Isomeric Smiles
N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.781168
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.5774399
LogD (pH = 7.4)
2.2453392
Log P
2.721999
Molar Refractivity
119.0852
Polarizability
44.341644
Polar Surface Area
101.73
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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