Molecule

ID:40798

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrF₃N₂S
Molecular Mass
299.1108496
Exact Mass
297.93871586
Charge
0
InChI
InChI=1S/C8H6BrF3N2S/c1-14-7-5(2-4(3-9)15-7)6(13-14)8(10,11)12/h2H,3H2,1H3
InChIKey
MFYGUNWIOIAUJB-UHFFFAOYSA-N
Canonic Smiles
BrCc1cc2c(s1)n(nc2C(F)(F)F)C
Isomeric Smiles
c12c(nn(c1sc(c2)CBr)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7246048
LogD (pH = 7.4)
3.7246048
Log P
3.7246048
Molar Refractivity
65.5556
Polarizability
20.58728
Polar Surface Area
17.82
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