Molecule

ID:106293

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃F₃N₄O₄
Molecular Mass
428.4055296
Exact Mass
428.1671399
Charge
0
InChI
InChI=1S/C19H23F3N4O4/c1-10(25-18(29)14(24)4-2-3-7-23)17(28)26-11-5-6-12-13(19(20,21)22)9-16(27)30-15(12)8-11/h5-6,8-10,14H,2-4,7,23-24H2,1H3,(H,25,29)(H,26,28)/t10-,14-/m0/s1
InChIKey
OFWMFACIBQDJIS-HZMBPMFUSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C)N
Isomeric Smiles
C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.646859
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.8556366
LogD (pH = 7.4)
-2.7508717
Log P
0.51126945
Molar Refractivity
104.0893
Polarizability
38.94023
Polar Surface Area
136.54
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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