Molecule

ID:42461

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrN
Molecular Mass
250.13438
Exact Mass
249.01531139
Charge
0
InChI
InChI=1S/C12H12BrN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3
InChIKey
OURHFEVMTCZQLA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1c(C)ccc1C
Isomeric Smiles
n1(c(ccc1C)C)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.1026397
LogD (pH = 7.4)
4.1026397
Log P
4.1026397
Molar Refractivity
73.7326
Polarizability
24.50078
Polar Surface Area
4.93
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