Molecule

ID:40806

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrClFO
Molecular Mass
265.5066832
Exact Mass
263.93528274
Charge
0
InChI
InChI=1S/C9H7BrClFO/c1-5-2-6(9(13)4-10)8(12)3-7(5)11/h2-3H,4H2,1H3
InChIKey
UJBGPTKBKJYQQH-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(C)c(cc1F)Cl
Isomeric Smiles
c1(c(cc(c(c1)C)Cl)F)C(=O)CBr
Calculated Properties
JChem
Acid pKa
14.683602
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5139005
LogD (pH = 7.4)
3.5139003
Log P
3.5139005
Molar Refractivity
54.2599
Polarizability
20.34707
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