Molecule

ID:4961

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂F₄N₂OS
Molecular Mass
320.3057928
Exact Mass
320.06064689
Charge
0
InChI
InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
InChIKey
KNHNFKZUNFPPQE-MADCSZMMSA-N
Canonic Smiles
O=C1N=C(S[C@]1(C)C(F)(F)F)N[C@H](c1ccccc1F)C
Isomeric Smiles
FC(F)(F)[C@@]1(C(=O)N=C(S1)N[C@@H](C)c1c(F)cccc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5011384
LogD (pH = 7.4)
3.5011384
Log P
3.5011384
Molar Refractivity
71.4499
Polarizability
26.65557
Polar Surface Area
41.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.31
LOG S
-4.39
Solubility (Water)
1.31e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation