Molecule

ID:89168

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O₄
Molecular Mass
261.0296
Exact Mass
259.94326865
Charge
0
InChI
InChI=1S/C7H5BrN2O4/c1-14-7(11)4-2-6(8)9-3-5(4)10(12)13/h2-3H,1H3
InChIKey
JVSYSLJNDBKBOH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(cc1C(=O)OC)Br
Isomeric Smiles
n1c(cc(c(c1)[N+](=O)[O-])C(=O)OC)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6733092
LogD (pH = 7.4)
1.6733092
Log P
1.6733092
Molar Refractivity
51.7161
Polarizability
19.026762
Polar Surface Area
85.01
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