Molecule

ID:116730

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂S
Molecular Mass
283.18744
Exact Mass
281.98263136
Charge
0
InChI
InChI=1S/C11H11BrN2S/c1-2-14-10(7-13-11(14)15)8-3-5-9(12)6-4-8/h3-7H,2H2,1H3,(H,13,15)
InChIKey
VIZTYUGVWFOATO-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)ncc1c1ccc(cc1)Br
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)Br)CC
Calculated Properties
JChem
Acid pKa
7.7096124
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.431624
LogD (pH = 7.4)
3.3813777
Log P
3.548696
Molar Refractivity
68.7777
Polarizability
27.421478
Polar Surface Area
17.82
Rotatable Bonds
2
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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