Molecule

ID:79195

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrN₃OS
Molecular Mass
334.19112
Exact Mass
332.95714489
Charge
0
InChI
InChI=1S/C13H8BrN3OS/c14-8-3-5-9(6-4-8)17-11-10(2-1-7-15-11)12(18)16-13(17)19/h1-7H,(H,16,18,19)
InChIKey
NAONAOVYCQTYGN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1c(=S)[nH]c(=O)c2c1nccc2
Isomeric Smiles
n1(c2ccc(cc2)Br)c(=S)[nH]c(=O)c2c1nccc2
Calculated Properties
JChem
Acid pKa
9.908233
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3043532
LogD (pH = 7.4)
3.303049
Log P
3.3043795
Molar Refractivity
80.4399
Polarizability
30.29725
Polar Surface Area
45.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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