Molecule

ID:87845

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrNS
Molecular Mass
204.08754
Exact Mass
202.9404322
Charge
0
InChI
InChI=1S/C6H6BrNS/c1-9-6-2-5(7)3-8-4-6/h2-4H,1H3
InChIKey
AKFNVEXSYXJWQX-UHFFFAOYSA-N
Canonic Smiles
CSc1cc(Br)cnc1
Isomeric Smiles
n1cc(cc(c1)SC)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1517653
LogD (pH = 7.4)
2.1525333
Log P
2.152543
Molar Refractivity
44.2828
Polarizability
17.131739
Polar Surface Area
12.89
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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