Molecule

ID:45145

General Information
Structure
Molecular Formula
C₇H₆BrNO₄
Molecular Mass
248.03084
Exact Mass
246.94801968
Charge
0
InChI
InChI=1S/C7H6BrNO4/c1-13-7(12)3-2-9-6(11)4(8)5(3)10/h2H,1H3,(H2,9,10,11)
InChIKey
MXEWVVROXOCIKD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(c(c1O)Br)O
Isomeric Smiles
c1(c(c(c(nc1)O)Br)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.786218
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.16491
LogD (pH = 7.4)
2.1480026
Log P
2.16513
Molar Refractivity
47.8245
Polarizability
18.283163
Polar Surface Area
79.65
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