Molecule

ID:39882

General Information
Structure
Molecular Formula
C₈H₆BrClO
Molecular Mass
233.48964
Exact Mass
231.92905449
Charge
0
InChI
InChI=1S/C8H6BrClO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
InChIKey
KJVRURZDIOVSSQ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cccc(c1)Cl
Isomeric Smiles
c1(C(=O)CBr)cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
15.35282
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.857777
LogD (pH = 7.4)
2.857777
Log P
2.857777
Molar Refractivity
49.0023
Polarizability
18.747042
Polar Surface Area
17.07
Rotatable Bonds
2
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