Molecule
ID:68276
General Information
Molecular Formula
C₇H₅BrN₂S
Molecular Mass
229.097
Exact Mass
227.93568117
Charge
0
InChI
InChI=1S/C7H5BrN2S/c8-4-1-2-6-5(3-4)7(9)10-11-6/h1-3H,(H2,9,10)
InChIKey
NTLSBZHEUNMUAP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(N)ns2
Isomeric Smiles
s1nc(c2c1ccc(c2)Br)N
Calculated Properties
JChem
Acid pKa
18.789997
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5715733
LogD (pH = 7.4)
2.5727117
Log P
2.5727262
Molar Refractivity
50.87
Polarizability
19.544203
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...