Molecule

ID:136619

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈BrNS
Molecular Mass
290.17832
Exact Mass
288.95608226
Charge
0
InChI
InChI=1S/C13H8BrNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChIKey
FQIRBKKYMJKENC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nc2c(s1)cccc2
Isomeric Smiles
c1ccc2c(c1)nc(s2)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.9068513
LogD (pH = 7.4)
4.906993
Log P
4.906995
Molar Refractivity
79.8531
Polarizability
28.550753
Polar Surface Area
12.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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