Molecule

ID:121298

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₂
Molecular Mass
261.11572
Exact Mass
260.01603967
Charge
0
InChI
InChI=1S/C9H13BrN2O2/c1-5(2)7-6(10)8(9(13)14-4)12(3)11-7/h5H,1-4H3
InChIKey
LFRVZPNWIZUQQE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n(C)nc(c1Br)C(C)C
Isomeric Smiles
c1(c(c(nn1C)C(C)C)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.468221
LogD (pH = 7.4)
2.4682288
Log P
2.4682288
Molar Refractivity
68.2799
Polarizability
21.7422
Polar Surface Area
44.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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