Molecule

ID:112901

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrN₃OS
Molecular Mass
282.11656
Exact Mass
280.92584476
Charge
0
InChI
InChI=1S/C9H4BrN3OS/c10-8-12-13-9(15-8)14-7-3-1-2-6(4-7)5-11/h1-4H
InChIKey
BSFOGXFNEKFAMM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)Oc1nnc(s1)Br
Isomeric Smiles
s1c(nnc1Br)Oc1cc(C#N)ccc1
Calculated Properties
JChem
Rotatable Bonds
2
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8529923
LogD (pH = 7.4)
2.8529923
Log P
2.8529923
Molar Refractivity
60.4497
Polarizability
22.520563
Polar Surface Area
58.8
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