Molecule

ID:43177

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀F₃NO₂S
Molecular Mass
301.2842096
Exact Mass
301.03843423
Charge
0
InChI
InChI=1S/C13H10F3NO2S/c1-7-10(6-11(18)19)17-12(20-7)8-2-4-9(5-3-8)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
InChIKey
YSOSZOWTNVUUOO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nc(sc1C)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1(ccc(cc1)C(F)(F)F)c1sc(c(n1)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.4221754
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0658956
LogD (pH = 7.4)
1.3122672
Log P
4.0263257
Molar Refractivity
78.3336
Polarizability
25.551512
Polar Surface Area
50.19
Rotatable Bonds
4
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