Molecule

ID:75682

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₃
Molecular Mass
296.1167
Exact Mass
294.98440519
Charge
0
InChI
InChI=1S/C12H10BrNO3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2H2,1H3,(H,14,15)
InChIKey
XDDQBYKFJZYKPE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1O)cccc2Br
Isomeric Smiles
Brc1c2ncc(c(c2ccc1)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.343984
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6063602
LogD (pH = 7.4)
3.6058898
Log P
3.6063726
Molar Refractivity
66.3569
Polarizability
26.603775
Polar Surface Area
59.42
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