Molecule

ID:2468

General Information
Structure
MolImage
Molecular Formula
C₄H₉HgNO₂S
Molecular Mass
335.77476
Exact Mass
337.00604253
Charge
0
InChI
InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/p-1/t2-;;/m0../s1
InChIKey
OMYFBIZVJYGJJA-JIZZDEOASA-M
Canonic Smiles
C[Hg]SC[C@@H](C(=O)O)N
Isomeric Smiles
C[Hg]SC[C@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7592206
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.402192
LogD (pH = 7.4)
-3.4078586
Log P
-3.4022713
Molar Refractivity
33.216
Polarizability
20.76755
Polar Surface Area
63.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.35
LOG S
-1.22
Solubility (Water)
2.02e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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