Molecule

ID:8680

General Information
Structure
Molecular Formula
C₇H₇F₃N₂O₂S
Molecular Mass
240.2028896
Exact Mass
240.01803313
Charge
0
InChI
InChI=1S/C7H7F3N2O2S/c1-2-14-5(13)3-4(7(8,9)10)12-6(11)15-3/h2H2,1H3,(H2,11,12)
InChIKey
XJRPTMORGOIMMI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C(F)(F)F)N
Isomeric Smiles
c1(c(sc(n1)N)C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.878506
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2437832
LogD (pH = 7.4)
2.2437859
Log P
2.2437859
Molar Refractivity
47.5998
Polarizability
17.17792
Polar Surface Area
65.21
Rotatable Bonds
4
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