Molecule

ID:13644

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrNO₂
Molecular Mass
202.00546
Exact Mass
200.94254037
Charge
0
InChI
InChI=1S/C6H4BrNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)
InChIKey
XURXQNUIGWHWHU-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)C(=O)O
Isomeric Smiles
c1c(nc(cc1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.6019545
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1268596
LogD (pH = 7.4)
-1.571453
Log P
1.7732812
Molar Refractivity
39.2503
Polarizability
14.876361
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
References
Bioactivity
Navigation