Molecule

ID:101351

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrClNO
Molecular Mass
234.4777
Exact Mass
232.92430347
Charge
0
InChI
InChI=1S/C7H5BrClNO/c8-4-6(11)5-1-2-10-7(9)3-5/h1-3H,4H2
InChIKey
BZWBRLWSWBQIBX-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccnc(c1)Cl
Isomeric Smiles
c1(C(=O)CBr)cc(ncc1)Cl
Calculated Properties
JChem
Acid pKa
15.080177
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8602817
LogD (pH = 7.4)
1.8602818
Log P
1.8602818
Molar Refractivity
47.9067
Polarizability
18.013636
Polar Surface Area
29.96
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