Molecule

ID:45019

General Information
Structure
Molecular Formula
C₆H₄BrNO₂
Molecular Mass
202.00546
Exact Mass
200.94254037
Charge
0
InChI
InChI=1S/C6H4BrNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)
InChIKey
RPHHYRNGCJYQSP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(Br)ccn1
Isomeric Smiles
c1cnc(cc1Br)C(=O)O
Calculated Properties
JChem
Acid pKa
0.862645
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.31183428
LogD (pH = 7.4)
-1.7564965
Log P
0.7031676
Molar Refractivity
38.4081
Polarizability
14.826253
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