Molecule

ID:96278

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄ClFO₄S
Molecular Mass
416.8498632
Exact Mass
416.02853583
Charge
0
InChI
InChI=1S/C21H14ClFO4S/c22-17-3-1-2-15(14-17)4-13-21(24)16-5-9-19(10-6-16)27-28(25,26)20-11-7-18(23)8-12-20/h1-14H
InChIKey
YJYNEOWRYSAIGL-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)C(=O)/C=C/c1cccc(c1)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)F)Oc1ccc(cc1)C(=O)/C=C/c1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
16.70437
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.8538976
LogD (pH = 7.4)
5.8538976
Log P
5.8538976
Molar Refractivity
106.7806
Polarizability
41.277004
Polar Surface Area
60.44
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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