Molecule

ID:42002

General Information
Structure
Molecular Formula
C₅H₅Br₂NOS
Molecular Mass
286.9723
Exact Mass
284.84585879
Charge
0
InChI
InChI=1S/C5H4BrNOS.BrH/c6-3-4(8)5-7-1-2-9-5;/h1-2H,3H2;1H
InChIKey
HLJSDOINJDEVKV-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1nccs1.Br
Isomeric Smiles
c1(C(=O)CBr)nccs1.Br
Calculated Properties
JChem
Acid pKa
13.215701
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.290066
LogD (pH = 7.4)
1.2900693
Log P
1.29007
Molar Refractivity
38.8831
Polarizability
14.879114
Polar Surface Area
29.96
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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