Molecule

ID:79851

General Information
Structure
MolImage
Molecular Formula
C₂₀H₉BrN₄O₈
Molecular Mass
513.21146
Exact Mass
511.96037527
Charge
0
InChI
InChI=1S/C20H9BrN4O8/c21-11-3-1-10(2-4-11)5-14-15-6-12(22(26)27)8-17(24(30)31)19(15)20-16(14)7-13(23(28)29)9-18(20)25(32)33/h1-9H
InChIKey
HBPWIUKYCWZADM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1ccc(cc1)Br)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.9489546
LogD (pH = 7.4)
5.9489546
Log P
5.9489546
Molar Refractivity
131.0653
Polarizability
44.200104
Polar Surface Area
183.28
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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