Molecule

ID:79011

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉Br₃ClN₃O₂S
Molecular Mass
522.43806
Exact Mass
518.76541122
Charge
0
InChI
InChI=1S/C11H9Br3ClN3O2S/c12-9-10(13)17-18(11(9)14)6-5-16-21(19,20)8-3-1-7(15)2-4-8/h1-4,16H,5-6H2
InChIKey
KQDDSWMURHPBIJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)NCCn1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c(c(c(n1)Br)Br)Br)CCNS(=O)(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
9.627104
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8486848
LogD (pH = 7.4)
3.8464403
Log P
3.8487136
Molar Refractivity
104.4024
Polarizability
36.8721
Polar Surface Area
63.99
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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