Molecule

ID:80504

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNS
Molecular Mass
240.11964
Exact Mass
238.9404322
Charge
0
InChI
InChI=1S/C9H6BrNS/c10-9-5-4-8(12-9)7-3-1-2-6-11-7/h1-6H
InChIKey
AKNKWLQVFAYRRO-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)c1ccccn1
Isomeric Smiles
s1c(ccc1Br)c1ncccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.498027
LogD (pH = 7.4)
3.5005138
Log P
3.5005457
Molar Refractivity
52.3379
Polarizability
21.798958
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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