Molecule

ID:65350

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₃S
Molecular Mass
334.22934
Exact Mass
333.00342638
Charge
0
InChI
InChI=1S/C12H16BrNO3S/c1-10-2-4-11(5-3-10)18(16,17)14-7-12(6-13,8-14)9-15/h2-5,15H,6-9H2,1H3
InChIKey
KQQMWQUXNMGDNO-UHFFFAOYSA-N
Canonic Smiles
OCC1(CBr)CN(C1)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
C(C1(CBr)CN(C1)S(=O)(=O)c1ccc(cc1)C)O
Calculated Properties
JChem
Acid pKa
15.000752
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3787049
LogD (pH = 7.4)
1.3787048
Log P
1.3787049
Molar Refractivity
74.2901
Polarizability
29.27238
Polar Surface Area
57.61
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