Molecule

ID:84102

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆BrCl₃N₂O₂
Molecular Mass
396.45124
Exact Mass
393.86782248
Charge
0
InChI
InChI=1S/C12H6BrCl3N2O2/c13-5-1-2-8(19)6(3-5)12(20)18-11-10(16)9(15)7(14)4-17-11/h1-4,19H,(H,17,18,20)
InChIKey
KCLSGWDERFOUJU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)Nc1ncc(c(c1Cl)Cl)Cl)O
Isomeric Smiles
N(c1ncc(c(c1Cl)Cl)Cl)C(=O)c1cc(ccc1O)Br
Calculated Properties
JChem
Acid pKa
7.372289
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.7135415
LogD (pH = 7.4)
4.4047246
Log P
4.719237
Molar Refractivity
83.7662
Polarizability
31.512403
Polar Surface Area
62.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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