Molecule

ID:27405

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrN₃O₃S
Molecular Mass
362.24274
Exact Mass
361.00957439
Charge
0
InChI
InChI=1S/C12H16BrN3O3S/c13-10-1-3-11(4-2-10)20(18,19)16-7-5-9(6-8-16)12(17)15-14/h1-4,9H,5-8,14H2,(H,15,17)
InChIKey
CIYBLFADIMBMRD-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)NN)CC1)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
11.809444
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.76255864
LogD (pH = 7.4)
0.7650264
Log P
0.76507366
Molar Refractivity
80.3203
Polarizability
31.50435
Polar Surface Area
92.5
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