Molecule

ID:79772

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂Br₂O₃
Molecular Mass
436.09408
Exact Mass
433.91531824
Charge
0
InChI
InChI=1S/C18H12Br2O3/c19-15-5-1-13(2-6-15)17(21)9-11-23-12-10-18(22)14-3-7-16(20)8-4-14/h1-12H
InChIKey
RJBDQJSLZXNNDS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)Br)/C=C/O/C=C/C(=O)c1ccc(cc1)Br
Isomeric Smiles
O=C(c1ccc(cc1)Br)/C=C/O/C=C/C(=O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
15.775419
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.0321584
LogD (pH = 7.4)
5.0321584
Log P
5.0321584
Molar Refractivity
97.9079
Polarizability
36.904346
Polar Surface Area
43.37
Rotatable Bonds
6
Lipinski's Rule of Five
false
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