Molecule
ID:87925
General Information
Molecular Formula
C₉H₉BrO₂S
Molecular Mass
261.13556
Exact Mass
259.95066253
Charge
0
InChI
InChI=1S/C9H9BrO2S/c1-12-9(11)7-5-6(10)3-4-8(7)13-2/h3-5H,1-2H3
InChIKey
AUJZLQVDLUTYLJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)ccc1SC
Isomeric Smiles
O=C(c1c(ccc(c1)Br)SC)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3736925
LogD (pH = 7.4)
3.3736925
Log P
3.3736925
Molar Refractivity
58.465
Polarizability
22.475622
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...