Molecule

ID:41840

General Information
Structure
Molecular Formula
C₁₂H₉BrClNO₂
Molecular Mass
314.56236
Exact Mass
312.95051821
Charge
0
InChI
InChI=1S/C12H9BrClNO2/c1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h3-6H,2H2,1H3
InChIKey
YGMLKBFPHVLHGT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1Cl)cc(cc2)Br
Isomeric Smiles
c1(c(c2c(nc1)ccc(c2)Br)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.863966
LogD (pH = 7.4)
3.8639824
Log P
3.8639827
Molar Refractivity
69.1808
Polarizability
27.903053
Polar Surface Area
39.19
Rotatable Bonds
3
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