Molecule

ID:67601

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂S
Molecular Mass
215.07042
Exact Mass
213.92003111
Charge
0
InChI
InChI=1S/C6H3BrN2S/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H
InChIKey
DBDUQNAKRDIQJF-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2ncsc2nc1
Isomeric Smiles
c12c(cc(cn1)Br)ncs2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.032014
LogD (pH = 7.4)
2.0320141
Log P
2.0320141
Molar Refractivity
42.5472
Polarizability
16.97969
Polar Surface Area
25.78
Rotatable Bonds
0
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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