Molecule

ID:102255

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrN₂S
Molecular Mass
293.18226
Exact Mass
291.9669813
Charge
0
InChI
InChI=1S/C12H9BrN2S/c13-16-12-9-5-4-8-11(12)15-14-10-6-2-1-3-7-10/h1-9H
InChIKey
OGLDNEGRIQZFIY-UHFFFAOYSA-N
Canonic Smiles
BrSc1ccccc1/N=N/c1ccccc1
Isomeric Smiles
BrSc1c(cccc1)/N=N/c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.3846135
LogD (pH = 7.4)
5.384614
Log P
5.384614
Molar Refractivity
74.2843
Polarizability
27.283138
Polar Surface Area
24.72
Rotatable Bonds
3
Lipinski's Rule of Five
false
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
References
Bioactivity
Navigation