Molecule

ID:58285

General Information
Structure
MolImage
Molecular Formula
C₄H₆BrN₃S
Molecular Mass
208.07954
Exact Mass
206.94658021
Charge
0
InChI
InChI=1S/C4H6BrN3S/c1-2-9-4-6-3(5)7-8-4/h2H2,1H3,(H,6,7,8)
InChIKey
LDCYJBHMHVANSU-UHFFFAOYSA-N
Canonic Smiles
CCSc1nc(n[nH]1)Br
Isomeric Smiles
n1c(n[nH]c1SCC)Br
Calculated Properties
JChem
Acid pKa
6.755872
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2035863
LogD (pH = 7.4)
1.7361839
Log P
2.2150104
Molar Refractivity
44.047
Polarizability
16.105547
Polar Surface Area
41.57
Rotatable Bonds
2
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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