Molecule

ID:39893

General Information
Structure
Molecular Formula
C₁₂H₁₀BrNO₃
Molecular Mass
296.1167
Exact Mass
294.98440519
Charge
0
InChI
InChI=1S/C12H10BrNO3/c1-2-17-12(16)11(15)9-6-14-10-4-3-7(13)5-8(9)10/h3-6,14H,2H2,1H3
InChIKey
BUQBKBPIDKCCOZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)c1c[nH]c2c1cc(Br)cc2
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)Br)C(=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.906045
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0940373
LogD (pH = 7.4)
3.0940244
Log P
3.0940375
Molar Refractivity
66.4827
Polarizability
26.506556
Polar Surface Area
59.16
Rotatable Bonds
4
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