Molecule

ID:32291

General Information
Structure
Molecular Formula
C₁₂H₁₆BrNO₂
Molecular Mass
286.16494
Exact Mass
285.03644076
Charge
0
InChI
InChI=1S/C12H16BrNO2/c1-2-3-8-16-11-7-5-4-6-10(11)14-12(15)9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKey
OBRMQKNDBZQRAF-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccccc1NC(=O)CBr
Isomeric Smiles
N(c1c(OCCCC)cccc1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.129488
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1000228
LogD (pH = 7.4)
3.1000154
Log P
3.100023
Molar Refractivity
68.9945
Polarizability
25.95754
Polar Surface Area
38.33
Rotatable Bonds
6
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