Molecule

ID:77501

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrN₂
Molecular Mass
265.14902
Exact Mass
264.02621043
Charge
0
InChI
InChI=1S/C12H13BrN2/c1-9-7-10(2)15(14-9)12-5-3-11(8-13)4-6-12/h3-7H,8H2,1-2H3
InChIKey
RHOBMGYKCJRQTA-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(cc1)n1nc(cc1C)C
Isomeric Smiles
BrCc1ccc(cc1)n1c(cc(n1)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1614187
LogD (pH = 7.4)
3.1627166
Log P
3.162733
Molar Refractivity
67.0113
Polarizability
25.363083
Polar Surface Area
17.82
Rotatable Bonds
2
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