Molecule

ID:67606

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₂
Molecular Mass
228.04274
Exact Mass
226.95819044
Charge
0
InChI
InChI=1S/C8H6BrNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKey
UQCFMEFQBSYDHY-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2NC(=O)COc2cc1
Isomeric Smiles
O1CC(=O)Nc2c1ccc(c2)Br
Calculated Properties
JChem
Acid pKa
11.501348
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5233662
LogD (pH = 7.4)
1.5233339
Log P
1.5233666
Molar Refractivity
48.4479
Polarizability
18.106815
Polar Surface Area
38.33
Rotatable Bonds
0
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