Molecule

ID:116727

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₂S
Molecular Mass
327.19694
Exact Mass
325.9724606
Charge
0
InChI
InChI=1S/C12H11BrN2O2S/c1-17-11(16)7-15-10(6-14-12(15)18)8-2-4-9(13)5-3-8/h2-6H,7H2,1H3,(H,14,18)
InChIKey
PLNIYAFTORPKKO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cn1c(S)ncc1c1ccc(cc1)Br
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)Br)CC(=O)OC
Calculated Properties
JChem
Acid pKa
7.583491
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7134879
LogD (pH = 7.4)
2.60559
Log P
2.8157656
Molar Refractivity
74.8828
Polarizability
30.183096
Polar Surface Area
44.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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