Molecule

ID:93753

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrClFO
Molecular Mass
251.4801032
Exact Mass
249.91963268
Charge
0
InChI
InChI=1S/C8H5BrClFO/c9-4-7(12)8-5(10)2-1-3-6(8)11/h1-3H,4H2
InChIKey
UQVVURJTXQEOES-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1c(F)cccc1Cl
Isomeric Smiles
O=C(c1c(cccc1Cl)F)CBr
Calculated Properties
JChem
Acid pKa
14.210936
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.000479
LogD (pH = 7.4)
3.000479
Log P
3.000479
Molar Refractivity
49.2187
Polarizability
18.637983
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
暂无数据
点击上传数据
References
Bioactivity
Navigation