Molecule

ID:35574

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₃
Molecular Mass
302.16434
Exact Mass
301.03135538
Charge
0
InChI
InChI=1S/C12H16BrNO3/c1-4-9(13)12(15)14-10-7-8(16-2)5-6-11(10)17-3/h5-7,9H,4H2,1-3H3,(H,14,15)
InChIKey
XUOODXCLIQSWQY-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cc(OC)ccc1OC)Br
Isomeric Smiles
N(C(=O)C(Br)CC)c1cc(ccc1OC)OC
Calculated Properties
JChem
Acid pKa
11.804895
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7097392
LogD (pH = 7.4)
2.7097232
Log P
2.7097394
Molar Refractivity
70.602
Polarizability
26.701138
Polar Surface Area
47.56
Rotatable Bonds
5
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