Molecule

ID:75657

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₂S
Molecular Mass
278.16608
Exact Mass
276.97721163
Charge
0
InChI
InChI=1S/C9H12BrNO2S/c1-7(2)11-14(12,13)9-6-4-3-5-8(9)10/h3-7,11H,1-2H3
InChIKey
AWYLDFIXPXTZGT-UHFFFAOYSA-N
Canonic Smiles
CC(NS(=O)(=O)c1ccccc1Br)C
Isomeric Smiles
Brc1ccccc1S(=O)(=O)NC(C)C
Calculated Properties
JChem
Acid pKa
9.141114
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3450003
LogD (pH = 7.4)
2.3381743
Log P
2.3450882
Molar Refractivity
59.9028
Polarizability
24.001276
Polar Surface Area
46.17
Rotatable Bonds
2
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