Molecule

ID:80663

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂S
Molecular Mass
255.13428
Exact Mass
253.95133123
Charge
0
InChI
InChI=1S/C9H7BrN2S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5H2
InChIKey
DGHQOPZIGDRUIT-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)c1csnn1
Isomeric Smiles
n1nc(cs1)c1ccc(cc1)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.367796
LogD (pH = 7.4)
3.3677964
Log P
3.3677964
Molar Refractivity
57.9706
Polarizability
22.70151
Polar Surface Area
25.78
Rotatable Bonds
2
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