Molecule

ID:25767

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrClO₂S
Molecular Mass
291.54886
Exact Mass
289.88039005
Charge
0
InChI
InChI=1S/C9H4BrClO2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,(H,12,13)
InChIKey
ROFHSMQAACOXBC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1Cl)c(Br)ccc2
Isomeric Smiles
c1(c(c2c(s1)cccc2Br)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2116122
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7457123
LogD (pH = 7.4)
0.5687125
Log P
4.01209
Molar Refractivity
58.866
Polarizability
23.69882
Polar Surface Area
37.3
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