Molecule

ID:14980

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₂
Molecular Mass
202.00546
Exact Mass
200.94254037
Charge
0
InChI
InChI=1S/C6H4BrNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3H,(H,9,10)
InChIKey
MNNQIBXLAHVDDL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C(=O)O
Isomeric Smiles
c1(cnc(cc1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
0.7130274
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.28821197
LogD (pH = 7.4)
-1.7580837
Log P
1.5677593
Molar Refractivity
38.4081
Polarizability
14.830142
Polar Surface Area
50.19
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