Molecule

ID:87808

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₃
Molecular Mass
218.00486
Exact Mass
216.93745499
Charge
0
InChI
InChI=1S/C6H4BrNO3/c7-4-2-8-5(9)1-3(4)6(10)11/h1-2H,(H,8,9)(H,10,11)
InChIKey
SXQBUACWNOVEDX-UHFFFAOYSA-N
Canonic Smiles
Oc1ncc(c(c1)C(=O)O)Br
Isomeric Smiles
n1c(cc(c(c1)Br)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.472583
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.54522914
LogD (pH = 7.4)
-1.9107553
Log P
1.4728011
Molar Refractivity
41.0745
Polarizability
15.556373
Polar Surface Area
70.42
Rotatable Bonds
1
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