Molecule

ID:45147

General Information
Structure
Molecular Formula
C₁₁H₈BrNO₃
Molecular Mass
282.09012
Exact Mass
280.96875512
Charge
0
InChI
InChI=1S/C11H8BrNO3/c1-16-11(15)8-5-6(12)4-7-9(14)2-3-13-10(7)8/h2-5H,1H3,(H,13,14)
InChIKey
HPOKSZUNOICQEV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc2c1[nH]ccc2=O
Isomeric Smiles
c1(c2c(c(=O)cc[nH]2)cc(c1)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.062443
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7221482
LogD (pH = 7.4)
2.721263
Log P
2.7221596
Molar Refractivity
64.6668
Polarizability
23.423952
Polar Surface Area
55.4
Rotatable Bonds
2
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