Molecule

ID:78057

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂O₃
Molecular Mass
259.05678
Exact Mass
257.96400409
Charge
0
InChI
InChI=1S/C8H7BrN2O3/c1-5(12)10-7-4-2-3-6(9)8(7)11(13)14/h2-4H,1H3,(H,10,12)
InChIKey
SSLHIABEJDXTOZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1[N+](=O)[O-])Br
Isomeric Smiles
N(c1c(c(ccc1)Br)[N+](=O)[O-])C(=O)C
Calculated Properties
JChem
Acid pKa
11.075852
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9196919
LogD (pH = 7.4)
1.919606
Log P
1.919693
Molar Refractivity
54.8643
Polarizability
20.144272
Polar Surface Area
72.24
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