Molecule

ID:51973

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClF₃N₃S
Molecular Mass
269.6744896
Exact Mass
269.00013058
Charge
0
InChI
InChI=1S/C8H7ClF3N3S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(16)15-13/h1-3H,13H2,(H2,14,15,16)
InChIKey
MXGYRNPXMHSZKJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
NNC(=S)Nc1c(ccc(c1)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
9.184126
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.9462872
LogD (pH = 7.4)
2.9458916
Log P
2.9526978
Molar Refractivity
62.8512
Polarizability
22.383076
Polar Surface Area
50.08
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