Molecule

ID:124724

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃BrN₂
Molecular Mass
217.10622
Exact Mass
216.02621043
Charge
0
InChI
InChI=1S/C8H13BrN2/c1-5(2)11-7(4)8(9)6(3)10-11/h5H,1-4H3
InChIKey
CXKZTTNVIBHWAQ-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1Br)C)C(C)C
Isomeric Smiles
n1(nc(c(c1C)Br)C)C(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2734287
LogD (pH = 7.4)
2.2741635
Log P
2.274173
Molar Refractivity
61.4928
Polarizability
18.931963
Polar Surface Area
17.82
Rotatable Bonds
1
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