Molecule

ID:4821

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀Cl₂N₂O₃S₄
Molecular Mass
453.4068
Exact Mass
451.89513155
Charge
0
InChI
InChI=1S/C14H10Cl2N2O3S4/c15-9-4-3-8(6-10(9)16)7-11-13(19)18(14(22)24-11)17-25(20,21)12-2-1-5-23-12/h1-6,11,17H,7H2/t11-/m1/s1
InChIKey
GAOOBYJHWAKZKU-LLVKDONJSA-N
Canonic Smiles
S=C1S[C@@H](C(=O)N1NS(=O)(=O)c1cccs1)Cc1ccc(c(c1)Cl)Cl
Isomeric Smiles
S(=O)(=O)(NN1C(=S)S[C@H](Cc2ccc(c(c2)Cl)Cl)C1=O)c1sccc1
Calculated Properties
JChem
Acid pKa
3.8726578
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.911036
LogD (pH = 7.4)
5.9197836
Log P
5.011839
Molar Refractivity
105.1346
Polarizability
42.17695
Polar Surface Area
66.48
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.17
LOG S
-5.59
Solubility (Water)
1.18e-03 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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