Molecule

ID:28290

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNOS
Molecular Mass
246.12422
Exact Mass
244.95099688
Charge
0
InChI
InChI=1S/C8H8BrNOS/c1-2-5-10-8(11)6-3-4-7(9)12-6/h2-4H,1,5H2,(H,10,11)
InChIKey
LNPQPCIRGKJLNG-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)C(=O)NCC=C
Isomeric Smiles
c1(sc(cc1)Br)C(=O)NCC=C
Calculated Properties
JChem
Acid pKa
13.606212
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.626442
LogD (pH = 7.4)
2.6264417
Log P
2.626442
Molar Refractivity
52.8684
Polarizability
20.08543
Polar Surface Area
29.1
Rotatable Bonds
3
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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