Molecule

ID:41044

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrNOS
Molecular Mass
294.16702
Exact Mass
292.95099688
Charge
0
InChI
InChI=1S/C12H8BrNOS/c13-10-3-5-11(6-4-10)16-12-9(8-15)2-1-7-14-12/h1-8H
InChIKey
QVQRRCCPMMPHGS-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccnc1Sc1ccc(cc1)Br
Isomeric Smiles
c1(c(C=O)cccn1)Sc1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.0199456
LogD (pH = 7.4)
4.0200343
Log P
4.0200353
Molar Refractivity
71.1055
Polarizability
26.717154
Polar Surface Area
29.96
Rotatable Bonds
3
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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