Molecule

ID:59580

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉F₂NO₂S
Molecular Mass
245.2457664
Exact Mass
245.03220597
Charge
0
InChI
InChI=1S/C10H9F2NO2S/c11-5-1-2-7(12)6(3-5)9-13-8(4-16-9)10(14)15/h1-3,8-9,13H,4H2,(H,14,15)/t8-,9?/m0/s1
InChIKey
MYTWAZGPELUBSV-IENPIDJESA-N
Canonic Smiles
OC(=O)[C@@H]1CSC(N1)c1cc(F)ccc1F
Isomeric Smiles
C1(N[C@H](C(=O)O)CS1)c1c(ccc(c1)F)F
Calculated Properties
JChem
Acid pKa
2.3322976
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.24056666
LogD (pH = 7.4)
-1.256342
Log P
-0.098895825
Molar Refractivity
55.7042
Polarizability
21.572994
Polar Surface Area
49.33
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