Molecule

ID:5712

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂BrF₂NO₃S
Molecular Mass
416.2371864
Exact Mass
414.96893269
Charge
0
InChI
InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
InChIKey
JCZUIWYXULSXSW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(cc1F)Br
Isomeric Smiles
c1c(c(ccc1F)C(=S)NCc1ccc(Br)cc1F)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2980003
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8516202
LogD (pH = 7.4)
0.6098337
Log P
4.0363736
Molar Refractivity
93.24
Polarizability
35.170666
Polar Surface Area
58.56
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.96
LOG S
-5.79
Solubility (Water)
6.80e-04 g/l
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
References
Bioactivity
Navigation