Molecule

ID:72383

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrN₂O₄S
Molecular Mass
363.2275
Exact Mass
361.99358997
Charge
0
InChI
InChI=1S/C12H15BrN2O4S/c1-3-11(13)12(17)14-9-4-6-10(7-5-9)20(18,19)15-8(2)16/h4-7,11H,3H2,1-2H3,(H,14,17)(H,15,16)
InChIKey
CPDKMTMLQLGNQX-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C)Br
Isomeric Smiles
S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)C(Br)CC)cc1
Calculated Properties
JChem
Acid pKa
4.281222
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.83594966
LogD (pH = 7.4)
0.6793325
Log P
1.6197209
Molar Refractivity
79.3994
Polarizability
30.841467
Polar Surface Area
92.34
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