Molecule

ID:101684

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrOS
Molecular Mass
205.0723
Exact Mass
203.92444778
Charge
0
InChI
InChI=1S/C6H5BrOS/c1-4-6(7)2-5(3-8)9-4/h2-3H,1H3
InChIKey
NXBRLTKLAXZRPO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(c(s1)C)Br
Isomeric Smiles
s1c(c(cc1C=O)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.013243
LogD (pH = 7.4)
3.013243
Log P
3.013243
Molar Refractivity
42.211
Polarizability
15.647071
Polar Surface Area
17.07
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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