Molecule

ID:100598

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃N₃S₂
Molecular Mass
263.2626696
Exact Mass
262.9798738
Charge
0
InChI
InChI=1S/C8H4F3N3S2/c9-8(10,11)4-1-2-5(12-3-4)6-13-14-7(15)16-6/h1-3H,(H,14,15)
InChIKey
IBEJHMDPBGRBPO-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(s1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
n1c(sc(n1)c1ncc(cc1)C(F)(F)F)S
Calculated Properties
JChem
Acid pKa
6.270922
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5313082
LogD (pH = 7.4)
1.6137314
Log P
2.5965457
Molar Refractivity
67.4187
Polarizability
21.00383
Polar Surface Area
38.67
Rotatable Bonds
2
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