Molecule

ID:38051

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀F₄N₂O₂S
Molecular Mass
346.3000128
Exact Mass
346.03991145
Charge
0
InChI
InChI=1S/C14H10F4N2O2S/c15-9-3-1-8(2-4-9)10-7-11(14(16,17)18)20-13(19-10)23-6-5-12(21)22/h1-4,7H,5-6H2,(H,21,22)
InChIKey
DHRILOMJJCJGHF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc(cc(n1)c1ccc(cc1)F)C(F)(F)F
Isomeric Smiles
C(c1nc(nc(c1)c1ccc(cc1)F)SCCC(=O)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.732864
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.63963
LogD (pH = 7.4)
1.1151795
Log P
4.407433
Molar Refractivity
76.8427
Polarizability
29.494009
Polar Surface Area
63.08
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation