Molecule

ID:100999

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO₂
Molecular Mass
294.14388
Exact Mass
293.00514063
Charge
0
InChI
InChI=1S/C13H12BrNO2/c1-3-17-13(16)11-6-8(2)15-12-5-4-9(14)7-10(11)12/h4-7H,3H2,1-2H3
InChIKey
KOVIYCANWGLBHA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C(=O)OCC)c2c(n1)ccc(c2)Br
Isomeric Smiles
c1(c2c(nc(c1)C)ccc(c2)Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3907409
LogD (pH = 7.4)
3.3913012
Log P
3.391308
Molar Refractivity
68.9675
Polarizability
27.688526
Polar Surface Area
39.19
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