Molecule

ID:53862

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₂S
Molecular Mass
312.1823
Exact Mass
310.96156157
Charge
0
InChI
InChI=1S/C12H10BrNO2S/c13-10-4-2-1-3-8(10)5-11-14-9(7-17-11)6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKey
AAITWCULMSKIBS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)Cc1ccccc1Br
Isomeric Smiles
c1(CC(=O)O)csc(n1)Cc1c(cccc1)Br
Calculated Properties
JChem
Acid pKa
3.7077336
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4368718
LogD (pH = 7.4)
0.022168543
Log P
3.0675051
Molar Refractivity
68.9874
Polarizability
26.564573
Polar Surface Area
50.19
Rotatable Bonds
4
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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