Molecule

ID:86546

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇BrClNOS
Molecular Mass
328.61208
Exact Mass
326.91202453
Charge
0
InChI
InChI=1S/C12H7BrClNOS/c13-9-2-4-10(5-3-9)17-12(16)8-1-6-11(14)15-7-8/h1-7H
InChIKey
NXKRMPMFQNDZQM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)SC(=O)c1ccc(nc1)Cl
Isomeric Smiles
S(c1ccc(cc1)Br)C(=O)c1ccc(nc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.484537
LogD (pH = 7.4)
4.4845376
Log P
4.4845376
Molar Refractivity
75.6362
Polarizability
28.735514
Polar Surface Area
29.96
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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