Molecule
ID:52235
General Information
Molecular Formula
C₈H₈BrNS
Molecular Mass
230.12482
Exact Mass
228.95608226
Charge
0
InChI
InChI=1S/C8H8BrNS/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H2,10,11)
InChIKey
WNQWLMFOTBKNTH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Br)C(=S)N
Isomeric Smiles
C(=S)(c1c(cc(cc1)C)Br)N
Calculated Properties
JChem
Acid pKa
11.214354
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.9959304
LogD (pH = 7.4)
2.995989
Log P
2.9959297
Molar Refractivity
55.7913
Polarizability
21.014671
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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