Molecule

ID:81680

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrCl₃O₄S
Molecular Mass
394.45366
Exact Mass
391.80792465
Charge
0
InChI
InChI=1S/C9H4BrCl3O4S/c1-16-9(15)6-5(3(10)2-18-6)17-8(14)4(11)7(12)13/h2H,1H3
InChIKey
CSDSCFLXULFYRF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1scc(c1OC(=O)C(=C(Cl)Cl)Cl)Br
Isomeric Smiles
s1c(c(OC(=O)C(=C(Cl)Cl)Cl)c(c1)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.3985248
LogD (pH = 7.4)
4.3985248
Log P
4.3985248
Molar Refractivity
83.567
Polarizability
28.542786
Polar Surface Area
52.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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