Molecule

ID:78979

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrO₄
Molecular Mass
273.08006
Exact Mass
271.96842077
Charge
0
InChI
InChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)
InChIKey
NGBVBJQUJJKRGF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)O)cc(c1O)Br
Isomeric Smiles
O=C(/C=C/c1cc(c(c(c1)Br)O)OC)O
Calculated Properties
JChem
Acid pKa
3.103775
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.076190576
LogD (pH = 7.4)
-1.0391383
Log P
2.4436023
Molar Refractivity
59.1268
Polarizability
22.301668
Polar Surface Area
66.76
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