Molecule

ID:43672

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁BrN₂OS
Molecular Mass
347.22964
Exact Mass
345.97754598
Charge
0
InChI
InChI=1S/C15H11BrN2OS/c1-9-3-2-4-12-13(9)14(19)18(15(20)17-12)11-7-5-10(16)6-8-11/h2-8H,1H3,(H,17,20)
InChIKey
QVBRQFSEJIYRJQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1c(=S)[nH]c2c(c1=O)c(C)ccc2
Isomeric Smiles
n1(c(=S)[nH]c2c(c1=O)c(ccc2)C)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
8.133811
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.799668
LogD (pH = 7.4)
4.7310367
Log P
4.800626
Molar Refractivity
89.1053
Polarizability
33.089146
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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