Molecule

ID:130389

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁F₃N₂OS
Molecular Mass
394.4537496
Exact Mass
394.13266896
Charge
0
InChI
InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3
InChIKey
VHEOUJNDDFHPGJ-UHFFFAOYSA-N
Canonic Smiles
CCN(CCC(=O)N1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)CC
Isomeric Smiles
FC(F)(F)c1cc2N(c3c(Sc2cc1)cccc3)C(=O)CCN(CC)CC
Calculated Properties
JChem
Acid pKa
18.45696
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2460135
LogD (pH = 7.4)
2.391275
Log P
4.66846
Molar Refractivity
104.0399
Polarizability
38.7976
Polar Surface Area
23.55
Rotatable Bonds
6
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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