Molecule

ID:44301

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNOS₂
Molecular Mass
262.14676
Exact Mass
260.89176775
Charge
0
InChI
InChI=1S/C7H4BrNOS2/c8-5-1-2-12-7(5)6(10)3-11-4-9/h1-2H,3H2
InChIKey
ZEGPVRABJZKIRO-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1sccc1Br
Isomeric Smiles
c1(c(ccs1)Br)C(=O)CSC#N
Calculated Properties
JChem
Acid pKa
11.865988
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4952843
LogD (pH = 7.4)
2.4952698
Log P
2.4952846
Molar Refractivity
54.5602
Polarizability
20.544067
Polar Surface Area
40.86
Rotatable Bonds
3
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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