Molecule

ID:101175

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrN
Molecular Mass
226.11298
Exact Mass
225.01531139
Charge
0
InChI
InChI=1S/C10H12BrN/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2
InChIKey
BVEGBJXZICCEQW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)N1CCCC1
Isomeric Smiles
N1(c2ccc(cc2)Br)CCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1967223
LogD (pH = 7.4)
3.255043
Log P
3.2558398
Molar Refractivity
55.6504
Polarizability
20.831944
Polar Surface Area
3.24
Rotatable Bonds
1
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