Molecule

ID:113252

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂OS
Molecular Mass
299.18684
Exact Mass
297.97754598
Charge
0
InChI
InChI=1S/C11H11BrN2OS/c12-8-1-2-9-10(7-8)16-11(13-9)14-3-5-15-6-4-14/h1-2,7H,3-6H2
InChIKey
XHJGDPWYFDRESO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(n2)N1CCOCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)N1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4556346
LogD (pH = 7.4)
3.456013
Log P
3.4560177
Molar Refractivity
67.7279
Polarizability
26.869614
Polar Surface Area
25.36
Rotatable Bonds
1
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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