Molecule
ID:44750
General Information
Molecular Formula
C₈H₁₀BrNO
Molecular Mass
216.0751
Exact Mass
214.99457595
Charge
0
InChI
InChI=1S/C8H10BrNO/c1-5-3-6(9)7(10)4-8(5)11-2/h3-4H,10H2,1-2H3
InChIKey
WGVJMLYQPNCPSD-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)c(cc1C)Br
Isomeric Smiles
c1c(c(cc(c1OC)C)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2663286
LogD (pH = 7.4)
2.2687912
Log P
2.2688227
Molar Refractivity
49.8856
Polarizability
18.571161
Polar Surface Area
35.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...