Molecule

ID:92688

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrNO₃S
Molecular Mass
322.21864
Exact Mass
321.00342638
Charge
0
InChI
InChI=1S/C11H16BrNO3S/c1-11(2,3)13-17(14,15)10-7-8(12)5-6-9(10)16-4/h5-7,13H,1-4H3
InChIKey
ZQWVDNYCPYPZEV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)NC(C)(C)C)Br
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)Br)OC)NC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.958913
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.46786
LogD (pH = 7.4)
2.45753
Log P
2.4679937
Molar Refractivity
71.0042
Polarizability
28.373034
Polar Surface Area
55.4
Rotatable Bonds
3
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