Molecule

ID:6943

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN
Molecular Mass
214.10228
Exact Mass
213.01531139
Charge
0
InChI
InChI=1S/C9H12BrN/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3
InChIKey
WEMDUNBELVTSRP-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(c(c1)Br)N)C
Isomeric Smiles
Nc1c(Br)cc(C(C)C)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1530852
LogD (pH = 7.4)
3.1580184
Log P
3.1580815
Molar Refractivity
52.572
Polarizability
19.647385
Polar Surface Area
26.02
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