Molecule

ID:90637

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂S
Molecular Mass
229.097
Exact Mass
227.93568117
Charge
0
InChI
InChI=1S/C7H5BrN2S/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H,(H2,9,10)
InChIKey
YHKASBDRJLTLHH-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)c(Br)ccc2
Isomeric Smiles
s1c2c(cccc2nc1N)Br
Calculated Properties
JChem
Acid pKa
16.284687
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.714521
LogD (pH = 7.4)
2.73725
Log P
2.7375484
Molar Refractivity
48.9252
Polarizability
19.551146
Polar Surface Area
38.91
Rotatable Bonds
0
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