Molecule

ID:53861

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₂S
Molecular Mass
312.1823
Exact Mass
310.96156157
Charge
0
InChI
InChI=1S/C12H10BrNO2S/c13-9-3-1-8(2-4-9)5-11-14-10(7-17-11)6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKey
LMJCAGYWYSQRTQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)Cc1ccc(cc1)Br
Isomeric Smiles
c1(CC(=O)O)csc(n1)Cc1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
4.188291
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.982565
LogD (pH = 7.4)
0.29446253
Log P
3.1718094
Molar Refractivity
68.9874
Polarizability
26.562967
Polar Surface Area
50.19
Rotatable Bonds
4
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