Molecule

ID:84150

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Cl₂N₂O₃PS
Molecular Mass
329.140001
Exact Mass
327.96050521
Charge
0
InChI
InChI=1S/C9H11Cl2N2O3PS/c1-5(17(14,15)16)12-9(18)13-7-4-2-3-6(10)8(7)11/h2-5H,1H3,(H2,12,13,18)(H2,14,15,16)
InChIKey
NKGKGJOEOXHLIT-UHFFFAOYSA-N
Canonic Smiles
CC(P(=O)(O)O)NC(=S)Nc1cccc(c1Cl)Cl
Isomeric Smiles
P(=O)(C(NC(=S)Nc1c(c(ccc1)Cl)Cl)C)(O)O
Calculated Properties
JChem
Acid pKa
1.5038892
H Acceptors
3
H Donor
4
LogD (pH = 5.5)
-0.072378635
LogD (pH = 7.4)
-0.17791516
Log P
2.2260816
Molar Refractivity
77.4205
Polarizability
29.676905
Polar Surface Area
81.59
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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