Molecule

ID:114999

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrN₂OS
Molecular Mass
281.1285
Exact Mass
279.93059579
Charge
0
InChI
InChI=1S/C10H5BrN2OS/c11-9-4-3-8(15-9)7-2-1-6(5-12)10(14)13-7/h1-4H,(H,13,14)
InChIKey
ZXLSXWVLEXEQOZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)c1ccc(c(=O)[nH]1)C#N
Isomeric Smiles
c1(c(=O)[nH]c(c2sc(cc2)Br)cc1)C#N
Calculated Properties
JChem
Acid pKa
6.849371
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9574596
LogD (pH = 7.4)
1.4636735
Log P
1.9742551
Molar Refractivity
62.4546
Polarizability
22.929619
Polar Surface Area
52.89
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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