Molecule

ID:93751

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrClF₃O
Molecular Mass
301.4876096
Exact Mass
299.91643912
Charge
0
InChI
InChI=1S/C9H5BrClF3O/c10-4-8(15)6-3-5(9(12,13)14)1-2-7(6)11/h1-3H,4H2
InChIKey
YVTHTWZIUKRHCF-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
Clc1c(cc(cc1)C(F)(F)F)C(=O)CBr
Calculated Properties
JChem
Acid pKa
14.867096
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7356255
LogD (pH = 7.4)
3.7356255
Log P
3.7356255
Molar Refractivity
54.976
Polarizability
20.336546
Polar Surface Area
17.07
Rotatable Bonds
3
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