Molecule

ID:43667

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrN₂OS
Molecular Mass
333.20306
Exact Mass
331.96189592
Charge
0
InChI
InChI=1S/C14H9BrN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19)
InChIKey
QKAYVYBXACWVEN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1c(=S)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)cccc2)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
8.14449
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.2862697
LogD (pH = 7.4)
4.219166
Log P
4.2872043
Molar Refractivity
84.0641
Polarizability
31.331379
Polar Surface Area
32.34
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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