Molecule

ID:71085

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO₂
Molecular Mass
300.19152
Exact Mass
299.05209082
Charge
0
InChI
InChI=1S/C13H18BrNO2/c1-9(10-7-5-6-8-11(10)14)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)
InChIKey
RMNWPYMNQJCFTE-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(c1ccccc1Br)C
Isomeric Smiles
C(=O)(NC(C)c1ccccc1Br)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.507548
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7764392
LogD (pH = 7.4)
3.776439
Log P
3.7764392
Molar Refractivity
71.446
Polarizability
27.889818
Polar Surface Area
38.33
Rotatable Bonds
4
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