Molecule

ID:44583

General Information
Structure
Molecular Formula
C₁₂H₉BrN₂OS
Molecular Mass
309.18166
Exact Mass
307.96189592
Charge
0
InChI
InChI=1S/C12H9BrN2OS/c13-9-3-1-8(2-4-9)11-10(7-16)17-12-14-5-6-15(11)12/h1-4,7H,5-6H2
InChIKey
VTPZUJMJQSIVLZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1sc2=NCCn2c1c1ccc(cc1)Br
Isomeric Smiles
c12=NCCn1c(c(s2)C=O)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0833812
LogD (pH = 7.4)
2.1436121
Log P
2.144437
Molar Refractivity
74.8034
Polarizability
27.575197
Polar Surface Area
32.67
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