Molecule

ID:2452

General Information
Structure
Molecular Formula
C₉H₁₀HgO₂S
Molecular Mass
382.8295
Exact Mass
384.01079356
Charge
0
InChI
InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1
InChIKey
HXQVQGWHFRNKMS-UHFFFAOYSA-M
Canonic Smiles
CC[Hg]Sc1ccccc1C(=O)O
Isomeric Smiles
S([Hg]CC)c1ccccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.6190267
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.47358036
LogD (pH = 7.4)
-1.0737593
Log P
2.3534
Molar Refractivity
48.9872
Polarizability
26.619383
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.15
LOG S
-1.92
Solubility (Water)
4.63e+00 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