Molecule

ID:4787

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₃S₂
Molecular Mass
328.79446
Exact Mass
327.97431184
Charge
0
InChI
InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)
InChIKey
LCPRWBWCEGWNKF-UHFFFAOYSA-N
Canonic Smiles
O=C1CN(S(=O)(=O)N1)c1csc(c1Cl)c1ccccc1
Isomeric Smiles
c1ccc(cc1)c1c(c(N2CC(=O)NS2(=O)=O)cs1)Cl
Calculated Properties
JChem
Acid pKa
3.776808
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.94792753
LogD (pH = 7.4)
0.8902193
Log P
1.832362
Molar Refractivity
76.2503
Polarizability
31.366356
Polar Surface Area
66.48
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.8
LOG S
-4.03
Solubility (Water)
3.09e-02 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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