Molecule
ID:80635
General Information
Molecular Formula
C₇H₄BrNOS
Molecular Mass
230.08176
Exact Mass
228.91969675
Charge
0
InChI
InChI=1S/C7H4BrNOS/c8-7-2-1-6(11-7)5-3-9-4-10-5/h1-4H
InChIKey
WXBMDCXPLFCGOY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)c1cnco1
Isomeric Smiles
s1c(ccc1Br)c1cnco1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.1942582
LogD (pH = 7.4)
2.1942604
Log P
2.1942604
Molar Refractivity
45.4537
Polarizability
18.837181
Polar Surface Area
26.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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