Molecule

ID:27946

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂F₃N₃OS
Molecular Mass
315.3140896
Exact Mass
315.06531768
Charge
0
InChI
InChI=1S/C13H12F3N3OS/c1-2-6-19-11(17-18-12(19)21)8-20-10-5-3-4-9(7-10)13(14,15)16/h2-5,7H,1,6,8H2,(H,18,21)
InChIKey
CXSVWYRMYFWZTK-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2cccc(c2)C(F)(F)F)nnc1S
Isomeric Smiles
n1(c(nnc1COc1cc(C(F)(F)F)ccc1)S)CC=C
Calculated Properties
JChem
Acid pKa
7.070677
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.133425
LogD (pH = 7.4)
2.6817608
Log P
3.144524
Molar Refractivity
77.148
Polarizability
27.861635
Polar Surface Area
39.94
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
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Molecule Details
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References
Bioactivity
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