Molecule

ID:11846

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrFNO
Molecular Mass
232.0496832
Exact Mass
230.96950407
Charge
0
InChI
InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(10)4-7(8)9/h2-4H,1H3,(H,11,12)
InChIKey
JAVSBNOXENOHEI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1Br)F
Isomeric Smiles
c1(F)cc(Br)c(cc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
13.258785
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1224108
LogD (pH = 7.4)
2.12241
Log P
2.1224108
Molar Refractivity
48.7602
Polarizability
17.8933
Polar Surface Area
29.1
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