Molecule

ID:64416

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrNO₂S
Molecular Mass
222.05976
Exact Mass
220.91461137
Charge
0
InChI
InChI=1S/C5H4BrNO2S/c1-9-5(8)3-4(6)10-2-7-3/h2H,1H3
InChIKey
AUJMFWXVFMHABB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncsc1Br
Isomeric Smiles
c1(c(scn1)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7561144
LogD (pH = 7.4)
1.7561145
Log P
1.7561145
Molar Refractivity
39.7024
Polarizability
15.796673
Polar Surface Area
39.19
Rotatable Bonds
2
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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