Molecule

ID:32340

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅BrN₂O₃
Molecular Mass
327.1738
Exact Mass
326.02660435
Charge
0
InChI
InChI=1S/C13H15BrN2O3/c14-9-12(17)15-11-3-1-10(2-4-11)13(18)16-5-7-19-8-6-16/h1-4H,5-9H2,(H,15,17)
InChIKey
LLQGKGLYFKAUMZ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)C(=O)N1CCOCC1
Isomeric Smiles
C(=O)(N1CCOCC1)c1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
13.133116
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0132868
LogD (pH = 7.4)
1.0132865
Log P
1.0132872
Molar Refractivity
76.604
Polarizability
28.213634
Polar Surface Area
58.64
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