Molecule

ID:37406

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrNOS₂
Molecular Mass
300.19474
Exact Mass
298.90741782
Charge
0
InChI
InChI=1S/C10H6BrNOS2/c11-7-4-2-1-3-6(7)5-8-9(13)12-10(14)15-8/h1-5H,(H,12,13,14)/b8-5+
InChIKey
HCQIPSCNDYWABJ-VMPITWQZSA-N
Canonic Smiles
SC1=NC(=O)/C(=C\c2ccccc2Br)/S1
Isomeric Smiles
C\1(=C/c2c(cccc2)Br)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.6679497
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2953258
LogD (pH = 7.4)
2.4483092
Log P
3.4997268
Molar Refractivity
70.2925
Polarizability
26.574888
Polar Surface Area
29.43
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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