Molecule

ID:68458

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNS
Molecular Mass
228.10894
Exact Mass
226.9404322
Charge
0
InChI
InChI=1S/C8H6BrNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
InChIKey
OLQKNZNXLBILDD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)nc(s2)C
Isomeric Smiles
s1c(nc2c1ccc(c2)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0045023
LogD (pH = 7.4)
3.0052793
Log P
3.005289
Molar Refractivity
49.1922
Polarizability
20.12658
Polar Surface Area
12.89
Rotatable Bonds
0
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
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References
Bioactivity
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