Molecule

ID:5861

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrClNO₂S
Molecular Mass
384.67534
Exact Mass
382.93823928
Charge
0
InChI
InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1
InChIKey
KEGQNJITMFBVAC-HNNXBMFYSA-N
Canonic Smiles
Clc1ccc(c(c1)N1C(=O)CS[C@H]1c1cccc(c1)Br)O
Isomeric Smiles
c1c(Br)cccc1[C@@H]1SCC(=O)N1c1cc(ccc1O)Cl
Calculated Properties
JChem
Acid pKa
8.110443
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.24756
LogD (pH = 7.4)
4.171911
Log P
4.248616
Molar Refractivity
88.5478
Polarizability
34.284367
Polar Surface Area
40.54
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.19
LOG S
-4.84
Solubility (Water)
5.61e-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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