Molecule

ID:27394

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂OS
Molecular Mass
275.16544
Exact Mass
273.97754598
Charge
0
InChI
InChI=1S/C9H11BrN2OS/c10-8-4-2-1-3-7(8)5-14-6-9(13)12-11/h1-4H,5-6,11H2,(H,12,13)
InChIKey
ZSMOFBHVXKKNBB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSCc1ccccc1Br
Isomeric Smiles
C(=O)(NN)CSCc1c(Br)cccc1
Calculated Properties
JChem
Acid pKa
11.8625
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6738222
LogD (pH = 7.4)
1.6762139
Log P
1.6762584
Molar Refractivity
63.7148
Polarizability
24.359047
Polar Surface Area
55.12
Rotatable Bonds
4
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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