Molecule

ID:79181

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrClNO
Molecular Mass
304.6106
Exact Mass
303.00255379
Charge
0
InChI
InChI=1S/C12H15BrClNO/c1-12(2,8-14)11(16)15-7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKey
VZVHOLFNUVWKJB-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)NCc1ccccc1Br)(C)C
Isomeric Smiles
N(C(=O)C(CCl)(C)C)Cc1ccccc1Br
Calculated Properties
JChem
Acid pKa
13.222223
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5599706
LogD (pH = 7.4)
3.5599701
Log P
3.5599706
Molar Refractivity
70.1261
Polarizability
27.221468
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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