Molecule

ID:5463

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉F₃N₂O₃
Molecular Mass
392.3716696
Exact Mass
392.13477714
Charge
0
InChI
InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
InChIKey
DIRIFWIKLRTNMB-DYVFJYSZSA-N
Canonic Smiles
O=C1C[C@@H]([C@H](CN1CCc1ccc2c(c1)OCO2)N)c1cc(F)c(cc1F)F
Isomeric Smiles
C(Cc1ccc2OCOc2c1)N1C[C@H](N)[C@@H](c2cc(c(cc2F)F)F)CC1=O
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.396471
LogD (pH = 7.4)
1.0040737
Log P
2.4701004
Molar Refractivity
95.1249
Polarizability
36.432278
Polar Surface Area
64.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.38
LOG S
-3.54
Solubility (Water)
1.13e-01 g/l
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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