Molecule

ID:83722

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNOS₂
Molecular Mass
288.18404
Exact Mass
286.90741782
Charge
0
InChI
InChI=1S/C9H6BrNOS2/c10-7-8(12)11(9(13)14-7)6-4-2-1-3-5-6/h1-5,7H
InChIKey
QWHGNRKVCULNMT-UHFFFAOYSA-N
Canonic Smiles
S=C1SC(C(=O)N1c1ccccc1)Br
Isomeric Smiles
N1(c2ccccc2)C(=S)SC(C1=O)Br
Calculated Properties
JChem
Acid pKa
16.865294
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7450874
LogD (pH = 7.4)
3.7450874
Log P
3.7450874
Molar Refractivity
65.4377
Polarizability
25.553247
Polar Surface Area
20.31
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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