Molecule

ID:52293

General Information
Structure
Molecular Formula
C₈H₉BrN₂S
Molecular Mass
245.13946
Exact Mass
243.9669813
Charge
0
InChI
InChI=1S/C8H9BrN2S/c1-5-2-3-7(6(9)4-5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
InChIKey
QBTARKBNALVKLA-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1Br)C
Isomeric Smiles
N(C(=S)N)c1c(cc(cc1)C)Br
Calculated Properties
JChem
Acid pKa
9.328413
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
3.0493927
LogD (pH = 7.4)
3.044618
Log P
3.0494542
Molar Refractivity
60.2526
Polarizability
22.36952
Polar Surface Area
38.05
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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