Molecule

ID:66862

General Information
Structure
MolImage
Molecular Formula
C₈H₆FNO₄
Molecular Mass
199.1359432
Exact Mass
199.0280859
Charge
0
InChI
InChI=1S/C8H6FNO4/c9-6-1-2-7(10(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
HOWBVGXZCYNPOU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(F)ccc1[N+](=O)[O-]
Isomeric Smiles
C(=O)(Cc1c(ccc(c1)F)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
2.9473488
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8166335
LogD (pH = 7.4)
-1.7868375
Log P
1.6936803
Molar Refractivity
43.9025
Polarizability
16.323137
Polar Surface Area
80.44
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