Molecule

ID:101093

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂S
Molecular Mass
229.097
Exact Mass
227.93568117
Charge
0
InChI
InChI=1S/C7H5BrN2S/c8-4-5-1-2-7-6(3-5)9-10-11-7/h1-3H,4H2
InChIKey
NFVHCHHMBKMINT-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc2c(c1)nns2
Isomeric Smiles
n1nc2c(s1)ccc(c2)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8161538
LogD (pH = 7.4)
2.816154
Log P
2.816154
Molar Refractivity
49.0687
Polarizability
19.337788
Polar Surface Area
25.78
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