Molecule

ID:92784

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrNO₃S
Molecular Mass
238.05916
Exact Mass
236.90952599
Charge
0
InChI
InChI=1S/C5H4BrNO3S/c6-4-1-5(3-7-2-4)11(8,9)10/h1-3H,(H,8,9,10)
InChIKey
SMLXJWRGAHUNNM-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)S(=O)(=O)O
Isomeric Smiles
n1cc(cc(c1)Br)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-4.8876104
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6709836
LogD (pH = 7.4)
-1.6711638
Log P
-1.457014
Molar Refractivity
42.1464
Polarizability
17.207214
Polar Surface Area
67.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation