Molecule

ID:95458

General Information
Structure
MolImage
Molecular Formula
C₂₀H₉FN₄O₈
Molecular Mass
452.3058632
Exact Mass
452.04044149
Charge
0
InChI
InChI=1S/C20H9FN4O8/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
VSRLISSDKRZTJE-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(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)F)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.3229036
LogD (pH = 7.4)
5.3229036
Log P
5.3229036
Molar Refractivity
123.6589
Polarizability
41.050316
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