Molecule

ID:87280

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNS
Molecular Mass
228.10894
Exact Mass
226.9404322
Charge
0
InChI
InChI=1S/C8H6BrNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKey
YASXCQRGYJGIKD-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1C)Br
Isomeric Smiles
N(=C=S)c1c(cc(cc1)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.277243
LogD (pH = 7.4)
4.277245
Log P
4.277245
Molar Refractivity
55.7849
Polarizability
20.510872
Polar Surface Area
12.36
Rotatable Bonds
1
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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