Molecule

ID:5232

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₂NO₃S
Molecular Mass
322.20752
Exact Mass
320.99931964
Charge
0
InChI
InChI=1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/t10-/m0/s1
InChIKey
WBRMJWLALJKZJY-JTQLQIEISA-N
Canonic Smiles
OC(=O)[C@H](CSCCC(=O)c1ccc(c(c1)Cl)Cl)N
Isomeric Smiles
OC(=O)[C@@H](N)CSCCC(=O)c1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
1.6206803
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.16794808
LogD (pH = 7.4)
0.15651734
Log P
0.16794671
Molar Refractivity
77.1345
Polarizability
30.406858
Polar Surface Area
80.39
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.62
LOG S
-4.02
Solubility (Water)
3.08e-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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