Molecule

ID:416

General Information
Structure
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Molecular Formula
C₅H₁₁ClHgN₂O₂
Molecular Mass
367.19604
Exact Mass
368.02154828
Charge
0
InChI
InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1
InChIKey
BJFGVYCULWBXKF-UHFFFAOYSA-M
Canonic Smiles
COC(C[Hg]Cl)CNC(=O)N
Isomeric Smiles
[Hg](Cl)CC(OC)CNC(=O)N
Calculated Properties
JChem
Acid pKa
14.047457
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.85840005
LogD (pH = 7.4)
-0.8584001
Log P
-0.8584
Molar Refractivity
38.783
Polarizability
22.562609
Polar Surface Area
64.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.5
LOG S
-1.1
Solubility (Water)
2.92e+01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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