Molecule

ID:78438

General Information
Structure
Loading...
Molecular Formula
C₆H₃ClN₂O₄
Molecular Mass
202.55202
Exact Mass
201.97813427
Charge
0
InChI
InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKey
VYZAHLCBVHPDDF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
Clc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.2014
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.457259
LogD (pH = 7.4)
2.457259
Log P
2.457259
Molar Refractivity
43.5038
Polarizability
16.25405
Polar Surface Area
86.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...