Molecule
ID:53895
General Information
Molecular Formula
C₈H₈BrNS
Molecular Mass
230.12482
Exact Mass
228.95608226
Charge
0
InChI
InChI=1S/C8H8BrNS/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey
RITRBTUNNIPGOB-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Cc1ccccc1Br
Isomeric Smiles
c1ccc(c(c1)CC(=S)N)Br
Calculated Properties
JChem
Acid pKa
12.573113
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.462232
LogD (pH = 7.4)
2.4622347
Log P
2.4626737
Molar Refractivity
54.8015
Polarizability
21.278791
Polar Surface Area
26.02
Rotatable Bonds
2
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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