Molecule

ID:52295

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNS
Molecular Mass
230.12482
Exact Mass
228.95608226
Charge
0
InChI
InChI=1S/C8H8BrNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKey
KANLQQZRNHDXHE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C)C(=S)N
Isomeric Smiles
C(=S)(c1c(cc(cc1)Br)C)N
Calculated Properties
JChem
Acid pKa
12.721903
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.9959297
LogD (pH = 7.4)
2.9959316
Log P
2.9959297
Molar Refractivity
55.7913
Polarizability
21.012177
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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