Molecule

ID:77766

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNS
Molecular Mass
240.11964
Exact Mass
238.9404322
Charge
0
InChI
InChI=1S/C9H6BrNS/c10-9-4-3-8(12-9)7-2-1-5-11-6-7/h1-6H
InChIKey
GJBHIXTYLYHAQD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)c1cccnc1
Isomeric Smiles
s1c(ccc1Br)c1cccnc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.083387
LogD (pH = 7.4)
3.1142833
Log P
3.1146953
Molar Refractivity
52.7099
Polarizability
21.792229
Polar Surface Area
12.89
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
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References
Bioactivity
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