Molecule

ID:65164

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrNOS
Molecular Mass
222.10282
Exact Mass
220.95099688
Charge
0
InChI
InChI=1S/C6H8BrNOS/c1-6(2,9)5-8-3-4(7)10-5/h3,9H,1-2H3
InChIKey
JTHVMHSSQOPBCP-UHFFFAOYSA-N
Canonic Smiles
CC(c1ncc(s1)Br)(O)C
Isomeric Smiles
s1c(cnc1C(C)(C)O)Br
Calculated Properties
JChem
Acid pKa
13.21696
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8741273
LogD (pH = 7.4)
1.8741332
Log P
1.8741341
Molar Refractivity
43.3992
Polarizability
17.304531
Polar Surface Area
33.12
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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