Molecule

ID:27780

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrN₃OS
Molecular Mass
260.11104
Exact Mass
258.94149483
Charge
0
InChI
InChI=1S/C7H6BrN3OS/c1-11-6(9-10-7(11)13)4-2-3-5(8)12-4/h2-3H,1H3,(H,10,13)
InChIKey
PETGUNMIFOCGMU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(o1)c1nnc(n1C)S
Isomeric Smiles
c1(n(c(nn1)S)C)c1oc(cc1)Br
Calculated Properties
JChem
Acid pKa
6.9198503
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4339825
LogD (pH = 7.4)
0.89182884
Log P
1.4495823
Molar Refractivity
66.5061
Polarizability
21.24541
Polar Surface Area
43.85
Rotatable Bonds
1
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