Molecule

ID:60241

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrNO₃
Molecular Mass
298.13258
Exact Mass
297.00005525
Charge
0
InChI
InChI=1S/C12H12BrNO3/c1-7-2-3-10(9(13)4-7)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17)
InChIKey
LRLGMGTXNVDSMW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1ccc(cc1Br)C
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1c(cc(cc1)C)Br
Calculated Properties
JChem
Acid pKa
3.3407526
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.18126273
LogD (pH = 7.4)
-1.4542937
Log P
1.9628512
Molar Refractivity
65.6821
Polarizability
25.222992
Polar Surface Area
57.61
Rotatable Bonds
2
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