Molecule

ID:80738

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₂
Molecular Mass
246.10108
Exact Mass
245.00514063
Charge
0
InChI
InChI=1S/C9H12BrNO2/c1-4-13-9(12)8-5(2)7(10)6(3)11-8/h11H,4H2,1-3H3
InChIKey
POLBZQUAKJYNIF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c(c(c1C)Br)C
Isomeric Smiles
[nH]1c(c(c(c1C)Br)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.870372
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8151512
LogD (pH = 7.4)
2.81515
Log P
2.8151512
Molar Refractivity
55.2819
Polarizability
20.739508
Polar Surface Area
42.09
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