Molecule

ID:70869

General Information
Structure
MolImage
Molecular Formula
C₅H₅BrN₂S
Molecular Mass
205.0756
Exact Mass
203.93568117
Charge
0
InChI
InChI=1S/C5H5BrN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKey
TZSQAGYDWPPKPE-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(Br)ccn1
Isomeric Smiles
c1(nc(ccn1)Br)SC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3309886
LogD (pH = 7.4)
2.331013
Log P
2.3310132
Molar Refractivity
43.8922
Polarizability
16.40475
Polar Surface Area
25.78
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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