Molecule

ID:54702

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c10-5-1-2-6-7(3-5)12-8(11-6)4-9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey
RBGGNHHTAVRXIU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nc2c([nH]1)ccc(c2)Br
Isomeric Smiles
c1(nc2c([nH]1)ccc(c2)Br)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.935428
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.08443559
LogD (pH = 7.4)
-1.2567904
Log P
0.51570165
Molar Refractivity
53.3761
Polarizability
21.678034
Polar Surface Area
65.98
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