Molecule

ID:97669

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇F₃N₂O₂S
Molecular Mass
312.2670896
Exact Mass
312.01803313
Charge
0
InChI
InChI=1S/C13H7F3N2O2S/c14-13(15,16)7-5-8(10-2-1-3-21-10)17-11-6(7)4-9(18-11)12(19)20/h1-5H,(H,17,18)(H,19,20)
InChIKey
XAEKDJIZRXCTRY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)nc(cc2C(F)(F)F)c1cccs1
Isomeric Smiles
n1c2c(c(cc1c1cccs1)C(F)(F)F)cc([nH]2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6121159
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6016093
LogD (pH = 7.4)
0.14803298
Log P
3.4874537
Molar Refractivity
69.7017
Polarizability
27.070166
Polar Surface Area
65.98
Rotatable Bonds
3
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