Molecule

ID:90034

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O
Molecular Mass
215.04728
Exact Mass
213.97417485
Charge
0
InChI
InChI=1S/C7H7BrN2O/c1-5(11)10-6-2-3-7(8)9-4-6/h2-4H,1H3,(H,10,11)
InChIKey
WSLPHQBLHUFGOM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(nc1)Br
Isomeric Smiles
n1c(ccc(c1)NC(=O)C)Br
Calculated Properties
JChem
Acid pKa
12.808545
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9675518
LogD (pH = 7.4)
0.9675567
Log P
0.9675584
Molar Refractivity
47.2291
Polarizability
17.284603
Polar Surface Area
41.99
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