Molecule

ID:37182

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₂
Molecular Mass
270.12248
Exact Mass
269.00514063
Charge
0
InChI
InChI=1S/C11H12BrNO2/c1-7(2)15-11-5-9(12)8(6-13)4-10(11)14-3/h4-5,7H,1-3H3
InChIKey
NGZGOZFFYWJHEG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C#N)c(cc1OC(C)C)Br
Isomeric Smiles
c1(c(cc(c(c1)Br)C#N)OC)OC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.0561352
LogD (pH = 7.4)
3.0561352
Log P
3.0561352
Molar Refractivity
61.4962
Polarizability
23.711819
Polar Surface Area
42.25
Rotatable Bonds
3
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