Molecule

ID:32202

General Information
Structure
Molecular Formula
C₁₁H₁₄BrNO
Molecular Mass
256.13896
Exact Mass
255.02587607
Charge
0
InChI
InChI=1S/C11H14BrNO/c1-11(2,3)10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
InChIKey
ZXYSRVSPDUSHBX-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccc(cc1)Br
Isomeric Smiles
C(=O)(Nc1ccc(Br)cc1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.858122
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7792451
LogD (pH = 7.4)
3.7792451
Log P
3.7792451
Molar Refractivity
62.2462
Polarizability
23.48834
Polar Surface Area
29.1
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