Molecule

ID:6629

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂S₂
Molecular Mass
250.2639096
Exact Mass
249.98462483
Charge
0
InChI
InChI=1S/C8H5F3N2S2/c9-8(10,11)15-4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
InChIKey
PBRVVEXJMLEKMJ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc(cc2)SC(F)(F)F
Isomeric Smiles
c1(sc2c(n1)ccc(c2)SC(F)(F)F)N
Calculated Properties
JChem
Acid pKa
16.302122
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9153342
LogD (pH = 7.4)
3.9372349
Log P
3.937522
Molar Refractivity
54.2879
Polarizability
20.980497
Polar Surface Area
38.91
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