Molecule

ID:34387

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrN
Molecular Mass
250.13438
Exact Mass
249.01531139
Charge
0
InChI
InChI=1S/C12H12BrN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2
InChIKey
SGYJGCFMAGWFCF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c1CCCCc1[nH]2
Isomeric Smiles
c1(ccc2[nH]c3c(c2c1)CCCC3)Br
Calculated Properties
JChem
Acid pKa
17.191944
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.0571084
LogD (pH = 7.4)
4.0571084
Log P
4.0571084
Molar Refractivity
62.281
Polarizability
24.669075
Polar Surface Area
15.79
Rotatable Bonds
0
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